PubChemLite - 1256387-74-2 (C18H22BrN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C3=NC4=C(N3)C=C(C=C4)Br

InChI

InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1

InChIKey

IODPTNKFQCJTSI-NVBFEUDRSA-N

Compound name

tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

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]+	392.09682	195.7
[M+Na]+	414.07876	195.8
[M+NH4]+	409.12336	198.7
[M+K]+	430.05270	200.8
[M-H]-	390.08226	193.7
[M+Na-2H]-	412.06421	192.6
[M]+	391.08899	193.7
[M]-	391.09009	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.09682

195.7

[M+Na]+

414.07876

195.8

[M+NH4]+

409.12336

198.7

[M+K]+

430.05270

200.8

[M-H]-

390.08226

193.7

[M+Na-2H]-

412.06421

192.6

[M]+

391.08899

193.7

[M]-

391.09009

193.7

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

1256387-74-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe