CID 874690

Methyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C16H19NO2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=CSC(=C2C(=O)OC)N
InChI
InChI=1S/C16H19NO2S/c1-16(2,3)11-7-5-10(6-8-11)12-9-20-14(17)13(12)15(18)19-4/h5-9H,17H2,1-4H3
InChIKey
VJJSQHYNOYFKHX-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.11365 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12093 168.8
[M+Na]+ 312.10287 177.0
[M-H]- 288.10637 176.0
[M+NH4]+ 307.14747 186.9
[M+K]+ 328.07681 173.1
[M+H-H2O]+ 272.11091 162.6
[M+HCOO]- 334.11185 186.6
[M+CH3COO]- 348.12750 202.4
[M+Na-2H]- 310.08832 167.7
[M]+ 289.11310 172.2
[M]- 289.11420 172.2
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.