CID 638858

183562-37-0

Structural Information

Molecular Formula
C10H15NO2S
SMILES
CC(C)CC1=CSC(=C1C(=O)OC)N
InChI
InChI=1S/C10H15NO2S/c1-6(2)4-7-5-14-9(11)8(7)10(12)13-3/h5-6H,4,11H2,1-3H3
InChIKey
XVYAEAXXDWJBDM-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

213.08235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.089626 148.4
[M+Na]+ 236.071568 156.1
[M-H]- 212.075074 152.1
[M+NH4]+ 231.116173 169.3
[M+K]+ 252.045508 154.1
[M+H-H2O]+ 196.079610 142.8
[M+HCOO]- 258.080551 166.8
[M+CH3COO]- 272.096201 188.9
[M+Na-2H]- 234.057016 146.2
[M]+ 213.08180142 151.4
[M]- 213.08289858 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe