CID 212712

Alpha-(p-acetylamino-o-nitrobenzyl)pyridine

Structural Information

Molecular Formula
C14H13N3O3
SMILES
CC(=O)NC1=CC(=C(C=C1)CC2=CC=CC=N2)[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O3/c1-10(18)16-13-6-5-11(14(9-13)17(19)20)8-12-4-2-3-7-15-12/h2-7,9H,8H2,1H3,(H,16,18)
InChIKey
QBDFSBNQTOLVBZ-UHFFFAOYSA-N
Compound name
N-[3-nitro-4-(pyridin-2-ylmethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

271.0957 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10298 159.2
[M+Na]+ 294.08492 165.0
[M-H]- 270.08842 164.7
[M+NH4]+ 289.12952 172.6
[M+K]+ 310.05886 157.6
[M+H-H2O]+ 254.09296 154.9
[M+HCOO]- 316.09390 183.7
[M+CH3COO]- 330.10955 194.4
[M+Na-2H]- 292.07037 166.4
[M]+ 271.09515 157.5
[M]- 271.09625 157.5
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