CID 24209029

853334-09-5

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
CCC1=CC=C(C=C1)SN2C(=NC3=C2C=CC(=C3)[N+](=O)[O-])C
InChI
InChI=1S/C16H15N3O2S/c1-3-12-4-7-14(8-5-12)22-18-11(2)17-15-10-13(19(20)21)6-9-16(15)18/h4-10H,3H2,1-2H3
InChIKey
XTJJGEUZKPGUMJ-UHFFFAOYSA-N
Compound name
1-(4-ethylphenyl)sulfanyl-2-methyl-5-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0885 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 170.5
[M+Na]+ 336.07772 180.4
[M-H]- 312.08122 176.9
[M+NH4]+ 331.12232 185.5
[M+K]+ 352.05166 170.6
[M+H-H2O]+ 296.08576 166.8
[M+HCOO]- 358.08670 189.5
[M+CH3COO]- 372.10235 200.4
[M+Na-2H]- 334.06317 175.0
[M]+ 313.08795 174.2
[M]- 313.08905 174.2
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.