CID 3252832

4-methyl-3-amino-2-(methoxycarbonyl)-4,5-dihydrothiophene

Structural Information

Molecular Formula
C7H11NO2S
SMILES
CC1CSC(=C1N)C(=O)OC
InChI
InChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4H,3,8H2,1-2H3
InChIKey
KHUBACFPTYUTGI-UHFFFAOYSA-N
Compound name
methyl 4-amino-3-methyl-2,3-dihydrothiophene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

173.05106 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.05834 135.9
[M+Na]+ 196.04028 144.2
[M-H]- 172.04378 139.7
[M+NH4]+ 191.08488 158.4
[M+K]+ 212.01422 142.7
[M+H-H2O]+ 156.04832 130.9
[M+HCOO]- 218.04926 154.9
[M+CH3COO]- 232.06491 179.3
[M+Na-2H]- 194.02573 135.5
[M]+ 173.05051 137.1
[M]- 173.05161 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