CID 138991165

2309462-02-8

Structural Information

Molecular Formula
C14H18ClNO2
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)CCl
InChI
InChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-8-11-5-4-10(7-15)6-12(11)9-16/h4-6H,7-9H2,1-3H3
InChIKey
PRGQLYWHGQYLIV-UHFFFAOYSA-N
Compound name
tert-butyl 5-(chloromethyl)-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

267.1026 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10988 162.9
[M+Na]+ 290.09182 171.7
[M-H]- 266.09532 166.1
[M+NH4]+ 285.13642 182.4
[M+K]+ 306.06576 167.6
[M+H-H2O]+ 250.09986 157.5
[M+HCOO]- 312.10080 177.1
[M+CH3COO]- 326.11645 195.1
[M+Na-2H]- 288.07727 165.8
[M]+ 267.10205 166.8
[M]- 267.10315 166.8
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