PubChemLite - Tas-115 (C27H23FN4O4S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)NC(=S)NC(=O)CC4=CC=CC=C4)F

InChI

InChI=1S/C27H23FN4O4S/c1-29-26(34)19-14-18-21(15-24(19)35-2)30-11-10-22(18)36-23-9-8-17(13-20(23)28)31-27(37)32-25(33)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H,29,34)(H2,31,32,33,37)

InChIKey

ORRNXRYWGDUDOG-UHFFFAOYSA-N

Compound name

4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	519.14968	221.0
[M+Na]+	541.13162	225.3
[M-H]-	517.13512	228.1
[M+NH4]+	536.17622	225.4
[M+K]+	557.10556	219.4
[M+H-H2O]+	501.13966	208.7
[M+HCOO]-	563.14060	235.5
[M+CH3COO]-	577.15625	250.6
[M+Na-2H]-	539.11707	221.9
[M]+	518.14185	223.6
[M]-	518.14295	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14968

221.0

[M+Na]+

541.13162

225.3

[M-H]-

517.13512

228.1

[M+NH4]+

536.17622

225.4

[M+K]+

557.10556

219.4

[M+H-H2O]+

501.13966

208.7

[M+HCOO]-

563.14060

235.5

[M+CH3COO]-

577.15625

250.6

[M+Na-2H]-

539.11707

221.9

[M]+

518.14185

223.6

[M]-

518.14295

223.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tas-115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe