CID 3821838

N-benzyl-n-methyl-5-nitropyridin-2-amine

Structural Information

Molecular Formula
C13H13N3O2
SMILES
CN(CC1=CC=CC=C1)C2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H13N3O2/c1-15(10-11-5-3-2-4-6-11)13-8-7-12(9-14-13)16(17)18/h2-9H,10H2,1H3
InChIKey
UDCCELHBERLWLW-UHFFFAOYSA-N
Compound name
N-benzyl-N-methyl-5-nitropyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

243.10077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.108046 152.3
[M+Na]+ 266.089988 157.9
[M-H]- 242.093494 158.9
[M+NH4]+ 261.134593 167.4
[M+K]+ 282.063928 151.7
[M+H-H2O]+ 226.098030 147.9
[M+HCOO]- 288.098971 178.3
[M+CH3COO]- 302.114621 192.6
[M+Na-2H]- 264.075436 161.0
[M]+ 243.10022142 151.2
[M]- 243.10131858 151.2
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