CID 20098833

2375258-82-3

Structural Information

Molecular Formula
C6H7NO2S
SMILES
C1=C(SC=C1CN)C(=O)O
InChI
InChI=1S/C6H7NO2S/c7-2-4-1-5(6(8)9)10-3-4/h1,3H,2,7H2,(H,8,9)
InChIKey
ZUHVEDYYGGNJGL-UHFFFAOYSA-N
Compound name
4-(aminomethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

157.01974 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 130.5
[M+Na]+ 180.008958 138.9
[M-H]- 156.012464 133.0
[M+NH4]+ 175.053563 152.6
[M+K]+ 195.982898 136.4
[M+H-H2O]+ 140.017000 125.5
[M+HCOO]- 202.017941 149.8
[M+CH3COO]- 216.033591 172.9
[M+Na-2H]- 177.994406 131.6
[M]+ 157.01919142 130.5
[M]- 157.02028858 130.5
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

patents stripe