CID 210184

P-nitrobenzoylcholine chloride

Structural Information

Molecular Formula
C12H17N2O4
SMILES
C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H17N2O4/c1-14(2,3)8-9-18-12(15)10-4-6-11(7-5-10)13(16)17/h4-7H,8-9H2,1-3H3/q+1
InChIKey
BXTCJLBRWMJUQG-UHFFFAOYSA-N
Compound name
trimethyl-[2-(4-nitrobenzoyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

253.11884 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12612 155.0
[M+Na]+ 276.10806 168.1
[M+NH4]+ 271.15266 162.9
[M+K]+ 292.08200 166.3
[M-H]- 252.11156 159.3
[M+Na-2H]- 274.09351 161.4
[M]+ 253.11829 158.2
[M]- 253.11939 158.2
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

patents stripe