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]+ 296.99983 160.6
[M+Na]+ 318.98177 168.3
[M-H]- 294.98527 165.4
[M+NH4]+ 314.02637 175.3
[M+K]+ 334.95571 159.2
[M+H-H2O]+ 278.98981 158.5
[M+HCOO]- 340.99075 173.6
[M+CH3COO]- 355.00640 190.0
[M+Na-2H]- 316.96722 161.7
[M]+ 295.99200 161.4
[M]- 295.99310 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.