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

4
Patents

297.1365 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 170.4
[M+Na]+ 320.12572 174.8
[M-H]- 296.12922 176.6
[M+NH4]+ 315.17032 184.6
[M+K]+ 336.09966 172.1
[M+H-H2O]+ 280.13376 162.0
[M+HCOO]- 342.13470 192.5
[M+CH3COO]- 356.15035 206.5
[M+Na-2H]- 318.11117 172.4
[M]+ 297.13595 171.5
[M]- 297.13705 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