CID 387568

Nsc681525

Structural Information

Molecular Formula
C17H17ClN4O3
SMILES
C1CCC2C(C1)C(=O)N(C2=O)N3C(=NNC3=O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H17ClN4O3/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/h5-8,12-13H,1-4,9H2,(H,20,25)
InChIKey
FXKLXZIUKVUUSQ-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0989 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10618 185.2
[M+Na]+ 383.08812 194.7
[M-H]- 359.09162 189.7
[M+NH4]+ 378.13272 196.9
[M+K]+ 399.06206 187.3
[M+H-H2O]+ 343.09616 175.4
[M+HCOO]- 405.09710 194.7
[M+CH3COO]- 419.11275 194.2
[M+Na-2H]- 381.07357 181.3
[M]+ 360.09835 184.1
[M]- 360.09945 184.1
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.