CID 8027329

916214-44-3

Structural Information

Molecular Formula
C7H9NO2S
SMILES
COC(=O)C1=CC(=CS1)CN
InChI
InChI=1S/C7H9NO2S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4H,3,8H2,1H3
InChIKey
XQNRXJWIFJQYPP-UHFFFAOYSA-N
Compound name
methyl 4-(aminomethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

171.0354 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.04268 134.9
[M+Na]+ 194.02462 143.4
[M-H]- 170.02812 138.8
[M+NH4]+ 189.06922 157.3
[M+K]+ 209.99856 141.6
[M+H-H2O]+ 154.03266 129.5
[M+HCOO]- 216.03360 155.5
[M+CH3COO]- 230.04925 177.8
[M+Na-2H]- 192.01007 136.0
[M]+ 171.03485 137.1
[M]- 171.03595 137.1
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