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 167.9
[M+Na]+ 336.07772 184.1
[M+NH4]+ 331.12232 176.6
[M+K]+ 352.05166 178.3
[M-H]- 312.08122 173.5
[M+Na-2H]- 334.06317 175.8
[M]+ 313.08795 172.3
[M]- 313.08905 172.3
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.