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]+ 252.08013 152.9
[M+Na]+ 274.06207 163.1
[M-H]- 250.06557 156.1
[M+NH4]+ 269.10667 170.7
[M+K]+ 290.03601 155.1
[M+H-H2O]+ 234.07011 150.6
[M+HCOO]- 296.07105 172.2
[M+CH3COO]- 310.08670 188.5
[M+Na-2H]- 272.04752 158.2
[M]+ 251.07230 157.1
[M]- 251.07340 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.