CID 5277704

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

Structural Information

Molecular Formula
C22H23N5O4
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N(C)C(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-])N
InChI
InChI=1S/C22H23N5O4/c1-3-31-22(28)25-18-14-17(20(27(29)30)21(23)24-18)26(2)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,3H2,1-2H3,(H3,23,24,25,28)
InChIKey
OSSQRMKJKFWEFE-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-4-[benzhydryl(methyl)amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.17502 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.18230 197.5
[M+Na]+ 444.16424 198.9
[M-H]- 420.16774 206.1
[M+NH4]+ 439.20884 203.5
[M+K]+ 460.13818 192.3
[M+H-H2O]+ 404.17228 190.0
[M+HCOO]- 466.17322 221.2
[M+CH3COO]- 480.18887 230.5
[M+Na-2H]- 442.14969 201.5
[M]+ 421.17447 195.6
[M]- 421.17557 195.6
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.