CID 10612007

(1s)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol

Structural Information

Molecular Formula
C15H21ClO2
SMILES
CC1=CC2=C(CC([C@@H]2O)(C)C)C(=C1CCCl)CO
InChI
InChI=1S/C15H21ClO2/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-16/h6,14,17-18H,4-5,7-8H2,1-3H3/t14-/m1/s1
InChIKey
PTBKVVLMZYDRHF-CQSZACIVSA-N
Compound name
(1S)-5-(2-chloroethyl)-4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.12302 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13030 160.5
[M+Na]+ 291.11224 171.2
[M-H]- 267.11574 163.1
[M+NH4]+ 286.15684 182.8
[M+K]+ 307.08618 164.9
[M+H-H2O]+ 251.12028 157.7
[M+HCOO]- 313.12122 175.1
[M+CH3COO]- 327.13687 195.2
[M+Na-2H]- 289.09769 161.9
[M]+ 268.12247 164.1
[M]- 268.12357 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.