CID 51059991

882864-14-4

Structural Information

Molecular Formula
C27H29Cl2NO4
SMILES
CC(C)OC1=C(C=C(C=C1)CN(CC2=CC(=C(C=C2)OC(C)C)Cl)C3=CC=CC=C3C(=O)O)Cl
InChI
InChI=1S/C27H29Cl2NO4/c1-17(2)33-25-11-9-19(13-22(25)28)15-30(24-8-6-5-7-21(24)27(31)32)16-20-10-12-26(23(29)14-20)34-18(3)4/h5-14,17-18H,15-16H2,1-4H3,(H,31,32)
InChIKey
LZBMGMAMVXHOQL-UHFFFAOYSA-N
Compound name
2-[bis[(3-chloro-4-propan-2-yloxyphenyl)methyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.14737 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.15465 216.7
[M+Na]+ 524.13659 222.3
[M-H]- 500.14009 225.4
[M+NH4]+ 519.18119 224.5
[M+K]+ 540.11053 217.2
[M+H-H2O]+ 484.14463 208.1
[M+HCOO]- 546.14557 226.6
[M+CH3COO]- 560.16122 245.1
[M+Na-2H]- 522.12204 212.0
[M]+ 501.14682 225.8
[M]- 501.14792 225.8
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.