CID 14430733

130007-86-2

Structural Information

Molecular Formula
C18H20ClNO3
SMILES
CC(C)(C)OC(=O)N1C[C@H](C2=C1C=C(C3=CC=CC=C32)O)CCl
InChI
InChI=1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-11(9-19)16-13-7-5-4-6-12(13)15(21)8-14(16)20/h4-8,11,21H,9-10H2,1-3H3/t11-/m1/s1
InChIKey
DGPQGWRHSMFTSW-LLVKDONJSA-N
Compound name
tert-butyl (1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

333.11316 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12044 179.7
[M+Na]+ 356.10238 189.2
[M-H]- 332.10588 182.8
[M+NH4]+ 351.14698 197.1
[M+K]+ 372.07632 183.6
[M+H-H2O]+ 316.11042 174.3
[M+HCOO]- 378.11136 190.9
[M+CH3COO]- 392.12701 206.8
[M+Na-2H]- 354.08783 181.8
[M]+ 333.11261 184.3
[M]- 333.11371 184.3
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