CID 388868

Nsc684061

Structural Information

Molecular Formula
C15H16N4O
SMILES
CC1=CC=C(C=C1)CC2=NN(C(=O)N2N3C=CC=C3)C
InChI
InChI=1S/C15H16N4O/c1-12-5-7-13(8-6-12)11-14-16-17(2)15(20)19(14)18-9-3-4-10-18/h3-10H,11H2,1-2H3
InChIKey
ZGUXKEGCXSDUGK-UHFFFAOYSA-N
Compound name
2-methyl-5-[(4-methylphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13242 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 159.9
[M+Na]+ 291.12164 172.1
[M-H]- 267.12514 166.4
[M+NH4]+ 286.16624 174.9
[M+K]+ 307.09558 166.9
[M+H-H2O]+ 251.12968 150.0
[M+HCOO]- 313.13062 183.3
[M+CH3COO]- 327.14627 173.0
[M+Na-2H]- 289.10709 161.9
[M]+ 268.13187 164.1
[M]- 268.13297 164.1
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

No patent data available for this compound.