CID 22139844

Methyl 3-amino-4-chlorothiophene-2-carboxylate

Structural Information

Molecular Formula
C6H6ClNO2S
SMILES
COC(=O)C1=C(C(=CS1)Cl)N
InChI
InChI=1S/C6H6ClNO2S/c1-10-6(9)5-4(8)3(7)2-11-5/h2H,8H2,1H3
InChIKey
UGZKUKBGCABYDB-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-chlorothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

190.98077 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.98805 136.5
[M+Na]+ 213.96999 146.9
[M-H]- 189.97349 140.8
[M+NH4]+ 209.01459 159.2
[M+K]+ 229.94393 143.4
[M+H-H2O]+ 173.97803 132.5
[M+HCOO]- 235.97897 152.7
[M+CH3COO]- 249.99462 179.8
[M+Na-2H]- 211.95544 137.0
[M]+ 190.98022 140.5
[M]- 190.98132 140.5
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

patents stripe