CID 96648

15936-45-5

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC(=CCN1C(=O)C2=CC=CC=C2C1=O)C
InChI
InChI=1S/C13H13NO2/c1-9(2)7-8-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-7H,8H2,1-2H3
InChIKey
NPPJFTLLMRKUHM-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

215.09464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 147.0
[M+Na]+ 238.08386 156.4
[M-H]- 214.08736 150.5
[M+NH4]+ 233.12846 167.6
[M+K]+ 254.05780 152.7
[M+H-H2O]+ 198.09190 141.0
[M+HCOO]- 260.09284 168.2
[M+CH3COO]- 274.10849 188.9
[M+Na-2H]- 236.06931 149.5
[M]+ 215.09409 148.2
[M]- 215.09519 148.2
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

patents stripe