CID 2763746

209540-08-9

Structural Information

Molecular Formula
C9H7NO2S2
SMILES
CC1=C(SC(=N1)C2=CC=CS2)C(=O)O
InChI
InChI=1S/C9H7NO2S2/c1-5-7(9(11)12)14-8(10-5)6-3-2-4-13-6/h2-4H,1H3,(H,11,12)
InChIKey
DSMGYNWKEJBPKW-UHFFFAOYSA-N
Compound name
4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

29
Patents

224.99182 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.99910 146.1
[M+Na]+ 247.98104 158.2
[M-H]- 223.98454 152.2
[M+NH4]+ 243.02564 167.3
[M+K]+ 263.95498 154.1
[M+H-H2O]+ 207.98908 141.4
[M+HCOO]- 269.99002 161.5
[M+CH3COO]- 284.00567 160.1
[M+Na-2H]- 245.96649 144.3
[M]+ 224.99127 151.2
[M]- 224.99237 151.2
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

patents stripe