CID 364609

Nsc631137

Structural Information

Molecular Formula
C11H8N4O2S2
SMILES
CN1C=NC(=C1SC2=NC3=CC=CC=C3S2)[N+](=O)[O-]
InChI
InChI=1S/C11H8N4O2S2/c1-14-6-12-9(15(16)17)10(14)19-11-13-7-4-2-3-5-8(7)18-11/h2-6H,1H3
InChIKey
WVRCLOQDSRMFMU-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.00888 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.01616 159.4
[M+Na]+ 314.99810 171.3
[M-H]- 291.00160 165.4
[M+NH4]+ 310.04270 176.1
[M+K]+ 330.97204 162.3
[M+H-H2O]+ 275.00614 157.5
[M+HCOO]- 337.00708 174.6
[M+CH3COO]- 351.02273 192.1
[M+Na-2H]- 312.98355 162.8
[M]+ 292.00833 163.1
[M]- 292.00943 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.