CID 2800869

51991-90-3

Structural Information

Molecular Formula
C7H4N4S
SMILES
C1=CSC(=N1)NC=C(C#N)C#N
InChI
InChI=1S/C7H4N4S/c8-3-6(4-9)5-11-7-10-1-2-12-7/h1-2,5H,(H,10,11)
InChIKey
JWUMXGBJSDZWJV-UHFFFAOYSA-N
Compound name
2-[(1,3-thiazol-2-ylamino)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

176.01567 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02295 156.6
[M+Na]+ 199.00489 166.2
[M-H]- 175.00839 159.6
[M+NH4]+ 194.04949 170.1
[M+K]+ 214.97883 163.8
[M+H-H2O]+ 159.01293 140.3
[M+HCOO]- 221.01387 165.9
[M+CH3COO]- 235.02952 212.4
[M+Na-2H]- 196.99034 156.6
[M]+ 176.01512 148.6
[M]- 176.01622 148.6
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