CID 3055480

Benzenebutanoic acid, 2-(benzoylmethylamino)-

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN(C1=CC=CC=C1CCCC(=O)O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H19NO3/c1-19(18(22)15-9-3-2-4-10-15)16-12-6-5-8-14(16)11-7-13-17(20)21/h2-6,8-10,12H,7,11,13H2,1H3,(H,20,21)
InChIKey
RRGWANFUSVXUBH-UHFFFAOYSA-N
Compound name
4-[2-[benzoyl(methyl)amino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

297.1365 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.143776 170.4
[M+Na]+ 320.125718 174.8
[M-H]- 296.129224 176.6
[M+NH4]+ 315.170323 184.6
[M+K]+ 336.099658 172.1
[M+H-H2O]+ 280.133760 162.0
[M+HCOO]- 342.134701 192.5
[M+CH3COO]- 356.150351 206.5
[M+Na-2H]- 318.111166 172.4
[M]+ 297.13595142 171.5
[M]- 297.13704858 171.5
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