CID 388872

Nsc684065

Structural Information

Molecular Formula
C15H15ClN4O
SMILES
CC1=CC=C(N1N2C(=NNC2=O)CC3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C15H15ClN4O/c1-10-3-4-11(2)19(10)20-14(17-18-15(20)21)9-12-5-7-13(16)8-6-12/h3-8H,9H2,1-2H3,(H,18,21)
InChIKey
UVZYZMKVYKVBFU-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-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

302.09344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10072 168.2
[M+Na]+ 325.08266 181.3
[M-H]- 301.08616 173.3
[M+NH4]+ 320.12726 182.1
[M+K]+ 341.05660 173.8
[M+H-H2O]+ 285.09070 158.6
[M+HCOO]- 347.09164 185.1
[M+CH3COO]- 361.10729 180.3
[M+Na-2H]- 323.06811 168.3
[M]+ 302.09289 172.8
[M]- 302.09399 172.8
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.