CID 819555

52603-48-2

Structural Information

Molecular Formula
C7H5N3S
SMILES
CC1=C(SC(=C1C#N)N)C#N
InChI
InChI=1S/C7H5N3S/c1-4-5(2-8)7(10)11-6(4)3-9/h10H2,1H3
InChIKey
GCSCENSWKWQJQG-UHFFFAOYSA-N
Compound name
5-amino-3-methylthiophene-2,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

163.02042 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.02770 154.1
[M+Na]+ 186.00964 165.7
[M-H]- 162.01314 158.9
[M+NH4]+ 181.05424 169.5
[M+K]+ 201.98358 163.1
[M+H-H2O]+ 146.01768 139.6
[M+HCOO]- 208.01862 164.7
[M+CH3COO]- 222.03427 212.9
[M+Na-2H]- 183.99509 153.2
[M]+ 163.01987 147.1
[M]- 163.02097 147.1
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