CID 387579

Nsc681536

Structural Information

Molecular Formula
C14H11ClN4O3
SMILES
CC1=CC(=O)N(C1=O)N2C(=NNC2=O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H11ClN4O3/c1-8-6-12(20)19(13(8)21)18-11(16-17-14(18)22)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,17,22)
InChIKey
ZCBVSOCWVLHPNA-UHFFFAOYSA-N
Compound name
1-[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3-methylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.05197 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05925 170.4
[M+Na]+ 341.04119 183.0
[M-H]- 317.04469 175.5
[M+NH4]+ 336.08579 183.4
[M+K]+ 357.01513 176.2
[M+H-H2O]+ 301.04923 161.4
[M+HCOO]- 363.05017 185.6
[M+CH3COO]- 377.06582 182.0
[M+Na-2H]- 339.02664 168.6
[M]+ 318.05142 173.6
[M]- 318.05252 173.6
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.