CID 52908340

Methyl 5-amino-4-cyanothiophene-2-carboxylate

Structural Information

Molecular Formula
C7H6N2O2S
SMILES
COC(=O)C1=CC(=C(S1)N)C#N
InChI
InChI=1S/C7H6N2O2S/c1-11-7(10)5-2-4(3-8)6(9)12-5/h2H,9H2,1H3
InChIKey
DGPUEEBVMOWLDW-UHFFFAOYSA-N
Compound name
methyl 5-amino-4-cyanothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

182.015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02228 143.0
[M+Na]+ 205.00422 154.2
[M-H]- 181.00772 147.2
[M+NH4]+ 200.04882 162.9
[M+K]+ 220.97816 152.2
[M+H-H2O]+ 165.01226 131.1
[M+HCOO]- 227.01320 159.9
[M+CH3COO]- 241.02885 192.6
[M+Na-2H]- 202.98967 143.4
[M]+ 182.01445 140.3
[M]- 182.01555 140.3
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