CID 25315

Tofenacin

Structural Information

Molecular Formula
C17H21NO
SMILES
CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC
InChI
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
InChIKey
PNYKGCPSFKLFKA-UHFFFAOYSA-N
Compound name
N-methyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

3366
Patents

255.16231 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.16959 161.1
[M+Na]+ 278.15153 166.2
[M-H]- 254.15503 167.2
[M+NH4]+ 273.19613 177.5
[M+K]+ 294.12547 162.5
[M+H-H2O]+ 238.15957 153.0
[M+HCOO]- 300.16051 184.7
[M+CH3COO]- 314.17616 199.9
[M+Na-2H]- 276.13698 166.0
[M]+ 255.16176 161.7
[M]- 255.16286 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe