CID 1497702

5-amino-3-methyl-1,2-thiazole-4-carbonitrile

Structural Information

Molecular Formula
C5H5N3S
SMILES
CC1=NSC(=C1C#N)N
InChI
InChI=1S/C5H5N3S/c1-3-4(2-6)5(7)9-8-3/h7H2,1H3
InChIKey
PJQFZPWSFDVYIF-UHFFFAOYSA-N
Compound name
5-amino-3-methyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

289
Patents

139.02042 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.02770 129.2
[M+Na]+ 162.00964 141.2
[M-H]- 138.01314 132.1
[M+NH4]+ 157.05424 149.6
[M+K]+ 177.98358 139.1
[M+H-H2O]+ 122.01768 116.8
[M+HCOO]- 184.01862 145.9
[M+CH3COO]- 198.03427 186.5
[M+Na-2H]- 159.99509 131.4
[M]+ 139.01987 125.0
[M]- 139.02097 125.0
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