CID 4962422

Methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
COC(=O)CC1=C(SC(=C1C#N)N)C(=O)OC
InChI
InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3
InChIKey
BLYLWUDQKYBGJD-UHFFFAOYSA-N
Compound name
methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

254.03613 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04341 160.5
[M+Na]+ 277.02535 170.7
[M-H]- 253.02885 164.5
[M+NH4]+ 272.06995 177.7
[M+K]+ 292.99929 169.2
[M+H-H2O]+ 237.03339 148.1
[M+HCOO]- 299.03433 176.1
[M+CH3COO]- 313.04998 205.0
[M+Na-2H]- 275.01080 158.2
[M]+ 254.03558 160.3
[M]- 254.03668 160.3
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