CID 11482

Benzpyrinium bromide

Structural Information

Molecular Formula
C15H17N2O2
SMILES
CN(C)C(=O)OC1=C[N+](=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C15H17N2O2/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/q+1
InChIKey
JWSLMDWREGSKAJ-UHFFFAOYSA-N
Compound name
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

183
Patents

257.129 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.136276 161.0
[M+Na]+ 280.118218 167.1
[M-H]- 256.121724 167.9
[M+NH4]+ 275.162823 176.2
[M+K]+ 296.092158 159.7
[M+H-H2O]+ 240.126260 154.7
[M+HCOO]- 302.127201 184.5
[M+CH3COO]- 316.142851 192.9
[M+Na-2H]- 278.103666 168.5
[M]+ 257.12845142 161.8
[M]- 257.12954858 161.8
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