CID 3066856

111498-38-5

Structural Information

Molecular Formula
C19H22N2O4
SMILES
C1=CC=C(C(=C1)C(=O)NCCCCCOC2=CC=C(C=C2)N)C(=O)O
InChI
InChI=1S/C19H22N2O4/c20-14-8-10-15(11-9-14)25-13-5-1-4-12-21-18(22)16-6-2-3-7-17(16)19(23)24/h2-3,6-11H,1,4-5,12-13,20H2,(H,21,22)(H,23,24)
InChIKey
NWQULWBDVMMOMV-UHFFFAOYSA-N
Compound name
2-[5-(4-aminophenoxy)pentylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.15796 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.16524 181.4
[M+Na]+ 365.14718 185.0
[M-H]- 341.15068 185.6
[M+NH4]+ 360.19178 192.6
[M+K]+ 381.12112 181.2
[M+H-H2O]+ 325.15522 172.3
[M+HCOO]- 387.15616 203.1
[M+CH3COO]- 401.17181 214.4
[M+Na-2H]- 363.13263 182.3
[M]+ 342.15741 181.6
[M]- 342.15851 181.6
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

patents stripe