CID 735027

350997-34-1

Structural Information

Molecular Formula
C14H15NO2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=C2C(=O)OC)N)C
InChI
InChI=1S/C14H15NO2S/c1-8-4-6-10(7-5-8)11-9(2)18-13(15)12(11)14(16)17-3/h4-7H,15H2,1-3H3
InChIKey
LMNFHXJWBKXKOW-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.08234 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 158.8
[M+Na]+ 284.07156 168.4
[M-H]- 260.07506 166.4
[M+NH4]+ 279.11616 178.2
[M+K]+ 300.04550 164.4
[M+H-H2O]+ 244.07960 152.7
[M+HCOO]- 306.08054 178.8
[M+CH3COO]- 320.09619 197.9
[M+Na-2H]- 282.05701 157.1
[M]+ 261.08179 162.5
[M]- 261.08289 162.5
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

No patent data available for this compound.