CID 2777492

Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C12H10ClNO2S
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C12H10ClNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChIKey
MELGGDOYSMRBGA-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

120
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

literature stripe

Patent stripe

patents stripe