CID 607607

2,4-dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CC1=C(SC(=C1C(=O)OC)N)C(=O)OC
InChI
InChI=1S/C9H11NO4S/c1-4-5(8(11)13-2)7(10)15-6(4)9(12)14-3/h10H2,1-3H3
InChIKey
JNLHLSOENLVUIJ-UHFFFAOYSA-N
Compound name
dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

229.04088 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.048156 148.4
[M+Na]+ 252.030098 157.3
[M-H]- 228.033604 152.6
[M+NH4]+ 247.074703 168.7
[M+K]+ 268.004038 156.0
[M+H-H2O]+ 212.038140 143.0
[M+HCOO]- 274.039081 167.8
[M+CH3COO]- 288.054731 189.8
[M+Na-2H]- 250.015546 146.5
[M]+ 229.04033142 153.5
[M]- 229.04142858 153.5
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