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

10
Patents

173.05106 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.058336 135.9
[M+Na]+ 196.040278 144.2
[M-H]- 172.043784 139.7
[M+NH4]+ 191.084883 158.4
[M+K]+ 212.014218 142.7
[M+H-H2O]+ 156.048320 130.9
[M+HCOO]- 218.049261 154.9
[M+CH3COO]- 232.064911 179.3
[M+Na-2H]- 194.025726 135.5
[M]+ 173.05051142 137.1
[M]- 173.05160858 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