CID 338037

5-methyl-4-phenyl-1,2,3-thiadiazole

Structural Information

Molecular Formula
C9H8N2S
SMILES
CC1=C(N=NS1)C2=CC=CC=C2
InChI
InChI=1S/C9H8N2S/c1-7-9(10-11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
JRIBFXXOLIOOTM-UHFFFAOYSA-N
Compound name
5-methyl-4-phenylthiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

176.04082 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04810 133.7
[M+Na]+ 199.03004 144.5
[M-H]- 175.03354 138.8
[M+NH4]+ 194.07464 154.0
[M+K]+ 215.00398 141.0
[M+H-H2O]+ 159.03808 126.7
[M+HCOO]- 221.03902 153.1
[M+CH3COO]- 235.05467 148.0
[M+Na-2H]- 197.01549 137.6
[M]+ 176.04027 135.7
[M]- 176.04137 135.7
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