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

10
Patents

157.01974 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.02702 130.5
[M+Na]+ 180.00896 138.9
[M-H]- 156.01246 133.0
[M+NH4]+ 175.05356 152.6
[M+K]+ 195.98290 136.4
[M+H-H2O]+ 140.01700 125.5
[M+HCOO]- 202.01794 149.8
[M+CH3COO]- 216.03359 172.9
[M+Na-2H]- 177.99441 131.6
[M]+ 157.01919 130.5
[M]- 157.02029 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