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
1
Annotation Hits

0
References

197
Patents

257.129 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.13628 161.0
[M+Na]+ 280.11822 167.1
[M-H]- 256.12172 167.9
[M+NH4]+ 275.16282 176.2
[M+K]+ 296.09216 159.7
[M+H-H2O]+ 240.12626 154.7
[M+HCOO]- 302.12720 184.5
[M+CH3COO]- 316.14285 192.9
[M+Na-2H]- 278.10367 168.5
[M]+ 257.12845 161.8
[M]- 257.12955 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