CID 388871

Nsc684064

Structural Information

Molecular Formula
C14H14N4O
SMILES
CC1=CC=C(N1N2C(=NNC2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C14H14N4O/c1-10-8-9-11(2)17(10)18-13(15-16-14(18)19)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,19)
InChIKey
XNWJCTPATXITRB-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylpyrrol-1-yl)-3-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.11676 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12404 156.0
[M+Na]+ 277.10598 168.2
[M-H]- 253.10948 161.4
[M+NH4]+ 272.15058 170.9
[M+K]+ 293.07992 162.4
[M+H-H2O]+ 237.11402 146.7
[M+HCOO]- 299.11496 178.3
[M+CH3COO]- 313.13061 168.9
[M+Na-2H]- 275.09143 158.1
[M]+ 254.11621 158.1
[M]- 254.11731 158.1
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.