CID 14953557

99066-69-0

Structural Information

Molecular Formula
C9H6N2OS
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)C=O
InChI
InChI=1S/C9H6N2OS/c12-6-8-10-11-9(13-8)7-4-2-1-3-5-7/h1-6H
InChIKey
SKGLVVWEUSDARD-UHFFFAOYSA-N
Compound name
5-phenyl-1,3,4-thiadiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

190.02008 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.02736 136.8
[M+Na]+ 213.00930 147.7
[M-H]- 189.01280 142.0
[M+NH4]+ 208.05390 156.3
[M+K]+ 228.98324 144.1
[M+H-H2O]+ 173.01734 129.7
[M+HCOO]- 235.01828 156.6
[M+CH3COO]- 249.03393 151.0
[M+Na-2H]- 210.99475 140.7
[M]+ 190.01953 139.5
[M]- 190.02063 139.5
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