CID 2759746

Methyl 3-amino-4-(4-chlorophenyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C12H10ClNO2S
SMILES
COC(=O)C1=C(C(=CS1)C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C12H10ClNO2S/c1-16-12(15)11-10(14)9(6-17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChIKey
MMXZJXMGUFZHIJ-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-(4-chlorophenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

267.0121 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.01938 157.4
[M+Na]+ 290.00132 167.7
[M-H]- 266.00482 164.9
[M+NH4]+ 285.04592 177.1
[M+K]+ 305.97526 162.4
[M+H-H2O]+ 250.00936 152.2
[M+HCOO]- 312.01030 173.5
[M+CH3COO]- 326.02595 194.5
[M+Na-2H]- 287.98677 156.8
[M]+ 267.01155 162.0
[M]- 267.01265 162.0
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