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]+ 262.089616 158.8
[M+Na]+ 284.071558 168.4
[M-H]- 260.075064 166.4
[M+NH4]+ 279.116163 178.2
[M+K]+ 300.045498 164.4
[M+H-H2O]+ 244.079600 152.7
[M+HCOO]- 306.080541 178.8
[M+CH3COO]- 320.096191 197.9
[M+Na-2H]- 282.057006 157.1
[M]+ 261.08179142 162.5
[M]- 261.08288858 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.