CID 3100

Diphenhydramine

Structural Information

Molecular Formula

C₁₇H₂₁NO

SMILES

CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

InChIKey

ZZVUWRFHKOJYTH-UHFFFAOYSA-N

Compound name

2-benzhydryloxy-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 5118
References: 168924
Patents: 255.16231 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	256.16959	161.7
[M+Na]+	278.15153	165.8
[M-H]-	254.15503	168.8
[M+NH4]+	273.19613	178.3
[M+K]+	294.12547	163.6
[M+H-H2O]+	238.15957	153.1
[M+HCOO]-	300.16051	185.7
[M+CH3COO]-	314.17616	202.2
[M+Na-2H]-	276.13698	166.4
[M]+	255.16176	163.0
[M]-	255.16286	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe