CID 2778419

Methyl 3-amino-4-cyanothiophene-2-carboxylate

Structural Information

Molecular Formula
C7H6N2O2S
SMILES
COC(=O)C1=C(C(=CS1)C#N)N
InChI
InChI=1S/C7H6N2O2S/c1-11-7(10)6-5(9)4(2-8)3-12-6/h3H,9H2,1H3
InChIKey
AEWVEROSMGRHRG-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-cyanothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

182.015 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.022276 143.0
[M+Na]+ 205.004218 154.2
[M-H]- 181.007724 147.2
[M+NH4]+ 200.048823 162.9
[M+K]+ 220.978158 152.2
[M+H-H2O]+ 165.012260 131.1
[M+HCOO]- 227.013201 159.9
[M+CH3COO]- 241.028851 192.6
[M+Na-2H]- 202.989666 143.4
[M]+ 182.01445142 140.3
[M]- 182.01554858 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