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

141
Patents

333.11316 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.120436 179.7
[M+Na]+ 356.102378 189.2
[M-H]- 332.105884 182.8
[M+NH4]+ 351.146983 197.1
[M+K]+ 372.076318 183.6
[M+H-H2O]+ 316.110420 174.3
[M+HCOO]- 378.111361 190.9
[M+CH3COO]- 392.127011 206.8
[M+Na-2H]- 354.087826 181.8
[M]+ 333.11261142 184.3
[M]- 333.11370858 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