CID 3051431

Ro 1-5420

Structural Information

Molecular Formula
C14H14ClN2O2
SMILES
C[N+]1=CC=CC(=C1)OC(=O)N(C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H14ClN2O2/c1-16-9-3-4-13(10-16)19-14(18)17(2)12-7-5-11(15)6-8-12/h3-10H,1-2H3/q+1
InChIKey
VXQOOUOHVMIONX-UHFFFAOYSA-N
Compound name
(1-methylpyridin-1-ium-3-yl) N-(4-chlorophenyl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.07437 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08165 161.7
[M+Na]+ 300.06359 169.8
[M-H]- 276.06709 168.8
[M+NH4]+ 295.10819 177.3
[M+K]+ 316.03753 161.0
[M+H-H2O]+ 260.07163 156.5
[M+HCOO]- 322.07257 180.9
[M+CH3COO]- 336.08822 194.8
[M+Na-2H]- 298.04904 168.5
[M]+ 277.07382 164.8
[M]- 277.07492 164.8
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

No patent data available for this compound.