CID 38093

38767-87-2

Structural Information

Molecular Formula
C19H23ClN2O3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)Cl)O
InChI
InChI=1S/C19H23ClN2O3/c1-13(2)21-11-16(23)12-25-17-7-5-15(6-8-17)22-18-9-3-14(20)4-10-19(18)24/h3-10,13,16,21,23H,11-12H2,1-2H3,(H,22,24)
InChIKey
RMCZBLNVNBUEQI-UHFFFAOYSA-N
Compound name
5-chloro-2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]anilino]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1397 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14698 183.9
[M+Na]+ 385.12892 188.3
[M-H]- 361.13242 190.0
[M+NH4]+ 380.17352 195.5
[M+K]+ 401.10286 189.5
[M+H-H2O]+ 345.13696 176.7
[M+HCOO]- 407.13790 201.2
[M+CH3COO]- 421.15355 218.3
[M+Na-2H]- 383.11437 184.5
[M]+ 362.13915 184.1
[M]- 362.14025 184.1
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.