PubChemLite - Benthiavalicarb-isopropyl (C18H24FN3O3S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C

InChI

InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1

InChIKey

USRKFGIXLGKMKU-ABAIWWIYSA-N

Compound name

propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

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]+	382.15953	190.4
[M+Na]+	404.14147	194.7
[M-H]-	380.14497	192.2
[M+NH4]+	399.18607	203.5
[M+K]+	420.11541	192.6
[M+H-H2O]+	364.14951	182.2
[M+HCOO]-	426.15045	203.2
[M+CH3COO]-	440.16610	224.4
[M+Na-2H]-	402.12692	186.1
[M]+	381.15170	194.7
[M]-	381.15280	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.15953

190.4

[M+Na]+

404.14147

194.7

[M-H]-

380.14497

192.2

[M+NH4]+

399.18607

203.5

[M+K]+

420.11541

192.6

[M+H-H2O]+

364.14951

182.2

[M+HCOO]-

426.15045

203.2

[M+CH3COO]-

440.16610

224.4

[M+Na-2H]-

402.12692

186.1

[M]+

381.15170

194.7

[M]-

381.15280

194.7

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

Benthiavalicarb-isopropyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe