CID 16101118

918142-38-8

Structural Information

Molecular Formula
C19H17BrN4O2S
SMILES
C1CCN(C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Br)C4=NC5=CC=CC=C5N4
InChI
InChI=1S/C19H17BrN4O2S/c20-12-7-8-14-13(11-12)18(27(25,26)24-9-3-4-10-24)17(21-14)19-22-15-5-1-2-6-16(15)23-19/h1-2,5-8,11,21H,3-4,9-10H2,(H,22,23)
InChIKey
OIIBOFINAHMLKQ-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indol-2-yl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

444.02557 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.03285 189.7
[M+Na]+ 467.01479 204.7
[M-H]- 443.01829 199.4
[M+NH4]+ 462.05939 205.2
[M+K]+ 482.98873 192.1
[M+H-H2O]+ 427.02283 191.5
[M+HCOO]- 489.02377 201.4
[M+CH3COO]- 503.03942 202.1
[M+Na-2H]- 465.00024 191.0
[M]+ 444.02502 210.8
[M]- 444.02612 210.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe