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

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]+	314.095776	170.5
[M+Na]+	336.077718	180.4
[M-H]-	312.081224	176.9
[M+NH4]+	331.122323	185.5
[M+K]+	352.051658	170.6
[M+H-H2O]+	296.085760	166.8
[M+HCOO]-	358.086701	189.5
[M+CH3COO]-	372.102351	200.4
[M+Na-2H]-	334.063166	175.0
[M]+	313.08795142	174.2
[M]-	313.08904858	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.