CID 52145

Niosh/bp8074800

Structural Information

Molecular Formula
C13H21N2O
SMILES
CC[N+](C)(CC)CC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C13H20N2O/c1-4-15(3,5-2)11-13(16)14-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3/p+1
InChIKey
DKWAHBWUACSYNN-UHFFFAOYSA-O
Compound name
(2-anilino-2-oxoethyl)-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.16539 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.17267 150.3
[M+Na]+ 244.15461 155.1
[M-H]- 220.15811 155.1
[M+NH4]+ 239.19921 168.7
[M+K]+ 260.12855 148.1
[M+H-H2O]+ 204.16265 146.5
[M+HCOO]- 266.16359 174.5
[M+CH3COO]- 280.17924 190.5
[M+Na-2H]- 242.14006 159.3
[M]+ 221.16484 149.9
[M]- 221.16594 149.9
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

No patent data available for this compound.