CID 2433196

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoic acid

Structural Information

Molecular Formula
C11H8N2O4S2
SMILES
CC1=CSC(=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H8N2O4S2/c1-6-5-18-11(12-6)19-9-3-2-7(13(16)17)4-8(9)10(14)15/h2-5H,1H3,(H,14,15)
InChIKey
SCXAUDOXQHFBOC-UHFFFAOYSA-N
Compound name
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.99255 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.999826 160.6
[M+Na]+ 318.981768 168.3
[M-H]- 294.985274 165.4
[M+NH4]+ 314.026373 175.3
[M+K]+ 334.955708 159.2
[M+H-H2O]+ 278.989810 158.5
[M+HCOO]- 340.990751 173.6
[M+CH3COO]- 355.006401 190.0
[M+Na-2H]- 316.967216 161.7
[M]+ 295.99200142 161.4
[M]- 295.99309858 161.4
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.