PubChemLite - Thz1 (C31H28ClN7O2)

Structural Information

Molecular Formula

SMILES

CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

InChI

InChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+

InChIKey

OBJNFLYHUXWUPF-IZZDOVSWSA-N

Compound name

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

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]+	566.20658	237.3
[M+Na]+	588.18852	251.1
[M+NH4]+	583.23312	241.6
[M+K]+	604.16246	244.1
[M-H]-	564.19202	245.5
[M+Na-2H]-	586.17397	246.9
[M]+	565.19875	241.6
[M]-	565.19985	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.20658

237.3

[M+Na]+

588.18852

251.1

[M+NH4]+

583.23312

241.6

[M+K]+

604.16246

244.1

[M-H]-

564.19202

245.5

[M+Na-2H]-

586.17397

246.9

[M]+

565.19875

241.6

[M]-

565.19985

241.6

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

Thz1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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