CID 22904712

771565-96-9

Structural Information

Molecular Formula
C7H3N3S
SMILES
C1=CSC(=N1)C=C(C#N)C#N
InChI
InChI=1S/C7H3N3S/c8-4-6(5-9)3-7-10-1-2-11-7/h1-3H
InChIKey
QVHFIPMPSLSKPH-UHFFFAOYSA-N
Compound name
2-(1,3-thiazol-2-ylmethylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

161.00476 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.012036 153.2
[M+Na]+ 183.993978 163.7
[M-H]- 159.997484 156.5
[M+NH4]+ 179.038583 167.5
[M+K]+ 199.967918 161.0
[M+H-H2O]+ 144.002020 137.3
[M+HCOO]- 206.002961 162.1
[M+CH3COO]- 220.018611 209.3
[M+Na-2H]- 181.979426 153.1
[M]+ 161.00421142 145.9
[M]- 161.00530858 145.9
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