CID 829353

380431-21-0

Structural Information

Molecular Formula
C12H7NO2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(S3)C(=O)O
InChI
InChI=1S/C12H7NO2S2/c14-12(15)10-6-5-9(16-10)11-13-7-3-1-2-4-8(7)17-11/h1-6H,(H,14,15)
InChIKey
GKBJZPGWTJQYCN-UHFFFAOYSA-N
Compound name
5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.99182 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.99910 154.9
[M+Na]+ 283.98104 167.5
[M-H]- 259.98454 161.9
[M+NH4]+ 279.02564 175.8
[M+K]+ 299.95498 162.4
[M+H-H2O]+ 243.98908 150.7
[M+HCOO]- 305.99002 169.7
[M+CH3COO]- 320.00567 168.5
[M+Na-2H]- 281.96649 155.2
[M]+ 260.99127 160.5
[M]- 260.99237 160.5
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

No patent data available for this compound.