CID 364069

Nsc629708

Structural Information

Molecular Formula
C11H13N3O2S
SMILES
CCN1C2=C(C=CC=C2[N+](=O)[O-])N=C1SCC
InChI
InChI=1S/C11H13N3O2S/c1-3-13-10-8(12-11(13)17-4-2)6-5-7-9(10)14(15)16/h5-7H,3-4H2,1-2H3
InChIKey
MHSJTQISLUPKOQ-UHFFFAOYSA-N
Compound name
1-ethyl-2-ethylsulfanyl-7-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.07285 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.080126 152.9
[M+Na]+ 274.062068 163.1
[M-H]- 250.065574 156.1
[M+NH4]+ 269.106673 170.7
[M+K]+ 290.036008 155.1
[M+H-H2O]+ 234.070110 150.6
[M+HCOO]- 296.071051 172.2
[M+CH3COO]- 310.086701 188.5
[M+Na-2H]- 272.047516 158.2
[M]+ 251.07230142 157.1
[M]- 251.07339858 157.1
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.