CID 2755967

2-[(tert-butoxy)carbonyl]-2,3-dihydro-1h-isoindole-1-carboxylic acid

Structural Information

Molecular Formula
C14H17NO4
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C1C(=O)O
InChI
InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKey
BBMCBMREDOQCDU-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

352
Patents

263.11575 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12303 160.2
[M+Na]+ 286.10497 167.5
[M-H]- 262.10847 162.3
[M+NH4]+ 281.14957 178.0
[M+K]+ 302.07891 165.6
[M+H-H2O]+ 246.11301 154.7
[M+HCOO]- 308.11395 177.1
[M+CH3COO]- 322.12960 193.1
[M+Na-2H]- 284.09042 162.5
[M]+ 263.11520 161.9
[M]- 263.11630 161.9
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