CID 116450

Niosh/br2159500

Structural Information

Molecular Formula
C14H25N3O2
SMILES
CNC(=O)OC1=C(C=C(C=C1)[N+](C)(C)C)[N+](C)(C)C
InChI
InChI=1S/C14H24N3O2/c1-15-14(18)19-13-9-8-11(16(2,3)4)10-12(13)17(5,6)7/h8-10H,1-7H3/q+1/p+1
InChIKey
UIBCOGYHQZBCEQ-UHFFFAOYSA-O
Compound name
trimethyl-[2-(methylcarbamoyloxy)-5-(trimethylazaniumyl)phenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.19467 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.20195 155.6
[M+Na]+ 290.18389 161.5
[M-H]- 266.18739 162.6
[M+NH4]+ 285.22849 172.9
[M+K]+ 306.15783 150.7
[M+H-H2O]+ 250.19193 154.9
[M+HCOO]- 312.19287 179.7
[M+CH3COO]- 326.20852 198.6
[M+Na-2H]- 288.16934 167.6
[M]+ 267.19412 156.2
[M]- 267.19522 156.2
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.