CID 388870

Nsc684063

Structural Information

Molecular Formula
C15H16N4O
SMILES
CC1=CC=C(N1N2C(=NNC2=O)CC3=CC=CC=C3)C
InChI
InChI=1S/C15H16N4O/c1-11-8-9-12(2)18(11)19-14(16-17-15(19)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,20)
InChIKey
XTFSWROSURFSLP-UHFFFAOYSA-N
Compound name
3-benzyl-4-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.13242 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 160.4
[M+Na]+ 291.12164 172.2
[M-H]- 267.12514 165.6
[M+NH4]+ 286.16624 174.8
[M+K]+ 307.09558 166.1
[M+H-H2O]+ 251.12968 150.9
[M+HCOO]- 313.13062 182.3
[M+CH3COO]- 327.14627 172.8
[M+Na-2H]- 289.10709 162.0
[M]+ 268.13187 162.9
[M]- 268.13297 162.9
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

No patent data available for this compound.