CID 61023609

1178104-55-6

Structural Information

Molecular Formula
C7H6ClNO2S
SMILES
CSC1=NC(=CC(=C1)C(=O)O)Cl
InChI
InChI=1S/C7H6ClNO2S/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11)
InChIKey
HHHZIJIOJMURLW-UHFFFAOYSA-N
Compound name
2-chloro-6-methylsulfanylpyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.98077 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.98805 135.2
[M+Na]+ 225.96999 145.5
[M-H]- 201.97349 137.2
[M+NH4]+ 221.01459 154.2
[M+K]+ 241.94393 141.2
[M+H-H2O]+ 185.97803 130.6
[M+HCOO]- 247.97897 147.5
[M+CH3COO]- 261.99462 179.2
[M+Na-2H]- 223.95544 137.9
[M]+ 202.98022 139.3
[M]- 202.98132 139.3
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.