CID 2747024

Maybridge4_004643

Structural Information

Molecular Formula
C16H16ClN3OS
SMILES
C1C2CC(C1C=C2)N3C(=O)NN=C3SCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H16ClN3OS/c17-13-5-2-10(3-6-13)9-22-16-19-18-15(21)20(16)14-8-11-1-4-12(14)7-11/h1-6,11-12,14H,7-9H2,(H,18,21)
InChIKey
RXFGXLAWXKSNCZ-UHFFFAOYSA-N
Compound name
4-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

333.07025 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.077526 178.2
[M+Na]+ 356.059468 189.9
[M-H]- 332.062974 184.2
[M+NH4]+ 351.104073 196.5
[M+K]+ 372.033408 183.4
[M+H-H2O]+ 316.067510 172.2
[M+HCOO]- 378.068451 188.5
[M+CH3COO]- 392.084101 189.5
[M+Na-2H]- 354.044916 174.0
[M]+ 333.06970142 183.1
[M]- 333.07079858 183.1
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

No patent data available for this compound.