CID 11821071

Ethyl n-[4-[[(e)-benzylideneamino]-methyl-amino]-6-chloro-5-nitro-2-pyridyl]carbamate

Structural Information

Molecular Formula
C16H16ClN5O4
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N(C)/N=C/C2=CC=CC=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H16ClN5O4/c1-3-26-16(23)20-13-9-12(14(22(24)25)15(17)19-13)21(2)18-10-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,19,20,23)/b18-10+
InChIKey
USGXHRAHHSUZEA-VCHYOVAHSA-N
Compound name
ethyl N-[4-[[(E)-benzylideneamino]-methylamino]-6-chloro-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.08908 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09636 185.4
[M+Na]+ 400.07830 190.3
[M-H]- 376.08180 193.1
[M+NH4]+ 395.12290 195.9
[M+K]+ 416.05224 183.6
[M+H-H2O]+ 360.08634 180.3
[M+HCOO]- 422.08728 208.8
[M+CH3COO]- 436.10293 220.9
[M+Na-2H]- 398.06375 191.2
[M]+ 377.08853 189.0
[M]- 377.08963 189.0
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.