CID 97182265

903562-13-0

Structural Information

Molecular Formula
C13H12BrNO4
SMILES
CC(C)(C(=O)OCN1C(=O)C2=CC=CC=C2C1=O)Br
InChI
InChI=1S/C13H12BrNO4/c1-13(2,14)12(18)19-7-15-10(16)8-5-3-4-6-9(8)11(15)17/h3-6H,7H2,1-2H3
InChIKey
AIPGWKMNUNTLCB-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl)methyl 2-bromo-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

324.99496 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.00224 165.2
[M+Na]+ 347.98418 177.4
[M-H]- 323.98768 171.5
[M+NH4]+ 343.02878 184.9
[M+K]+ 363.95812 166.9
[M+H-H2O]+ 307.99222 165.5
[M+HCOO]- 369.99316 182.8
[M+CH3COO]- 384.00881 202.5
[M+Na-2H]- 345.96963 169.8
[M]+ 324.99441 187.1
[M]- 324.99551 187.1
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

patents stripe