CID 388167

Nsc682731

Structural Information

Molecular Formula
C17H15ClN4O3
SMILES
C1C=CCC2C1C(=O)N(C2=O)N3C(=NNC3=O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H15ClN4O3/c18-11-7-5-10(6-8-11)9-14-19-20-17(25)21(14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-2,5-8,12-13H,3-4,9H2,(H,20,25)
InChIKey
OERIBQXTNFEFTA-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.08328 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09056 183.7
[M+Na]+ 381.07250 194.2
[M-H]- 357.07600 188.7
[M+NH4]+ 376.11710 195.6
[M+K]+ 397.04644 186.7
[M+H-H2O]+ 341.08054 174.0
[M+HCOO]- 403.08148 194.7
[M+CH3COO]- 417.09713 193.3
[M+Na-2H]- 379.05795 180.8
[M]+ 358.08273 184.0
[M]- 358.08383 184.0
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.