CID 38095

Brn 2902219

Structural Information

Molecular Formula
C22H27ClN2O3
SMILES
C1CCC(CC1)NCC(COC2=CC=C(C=C2)NC3=CC=C(C=CC3=O)Cl)O
InChI
InChI=1S/C22H27ClN2O3/c23-16-6-12-21(22(27)13-7-16)25-18-8-10-20(11-9-18)28-15-19(26)14-24-17-4-2-1-3-5-17/h6-13,17,19,24,26H,1-5,14-15H2,(H,25,27)
InChIKey
ANWFHDWPLUPCIX-UHFFFAOYSA-N
Compound name
5-chloro-2-[4-[3-(cyclohexylamino)-2-hydroxypropoxy]anilino]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.17102 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17830 196.2
[M+Na]+ 425.16024 198.1
[M-H]- 401.16374 203.8
[M+NH4]+ 420.20484 205.4
[M+K]+ 441.13418 197.9
[M+H-H2O]+ 385.16828 187.7
[M+HCOO]- 447.16922 210.5
[M+CH3COO]- 461.18487 223.2
[M+Na-2H]- 423.14569 196.0
[M]+ 402.17047 191.6
[M]- 402.17157 191.6
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

No patent data available for this compound.