CID 57415656

2-[(tert-butoxy)carbonyl]-2,3-dihydro-1h-isoindole-4-carboxylic acid

Structural Information

Molecular Formula
C14H17NO4
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C(=CC=C2)C(=O)O
InChI
InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-7-9-5-4-6-10(12(16)17)11(9)8-15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKey
TWSXZRDGGYYYOB-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

263.11575 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.123026 160.2
[M+Na]+ 286.104968 167.5
[M-H]- 262.108474 162.3
[M+NH4]+ 281.149573 178.0
[M+K]+ 302.078908 165.6
[M+H-H2O]+ 246.113010 154.7
[M+HCOO]- 308.113951 177.1
[M+CH3COO]- 322.129601 193.1
[M+Na-2H]- 284.090416 162.5
[M]+ 263.11520142 161.9
[M]- 263.11629858 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