CID 37579

Brn 0571753

Structural Information

Molecular Formula
C15H21N5O2S
SMILES
CN1CCN(CC1)CCSC2=NC3=C(N2C)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H21N5O2S/c1-17-5-7-19(8-6-17)9-10-23-15-16-13-11-12(20(21)22)3-4-14(13)18(15)2/h3-4,11H,5-10H2,1-2H3
InChIKey
WBQFPHZVQFHLRV-UHFFFAOYSA-N
Compound name
1-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.1416 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14888 176.5
[M+Na]+ 358.13082 183.8
[M-H]- 334.13432 179.2
[M+NH4]+ 353.17542 187.6
[M+K]+ 374.10476 174.5
[M+H-H2O]+ 318.13886 171.5
[M+HCOO]- 380.13980 189.0
[M+CH3COO]- 394.15545 204.1
[M+Na-2H]- 356.11627 179.1
[M]+ 335.14105 176.4
[M]- 335.14215 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.