CID 76251

2941-66-4

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
CC1=NC2=C(S1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2S/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3
InChIKey
VEWGTWPJKSPGCD-UHFFFAOYSA-N
Compound name
2-methyl-5-nitro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

189
Patents

194.015 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02228 135.0
[M+Na]+ 217.00422 145.8
[M-H]- 193.00772 139.8
[M+NH4]+ 212.04882 156.2
[M+K]+ 232.97816 138.7
[M+H-H2O]+ 177.01226 133.9
[M+HCOO]- 239.01320 156.6
[M+CH3COO]- 253.02885 175.6
[M+Na-2H]- 214.98967 142.3
[M]+ 194.01445 137.5
[M]- 194.01555 137.5
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

patents stripe