CID 5277410

Schembl10750705

Structural Information

Molecular Formula
C18H22N6O5
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NCC(=O)CN(C)C2=CC=CC=C2)[N+](=O)[O-])N
InChI
InChI=1S/C18H22N6O5/c1-3-29-18(26)22-15-9-14(16(24(27)28)17(19)21-15)20-10-13(25)11-23(2)12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3,(H4,19,20,21,22,26)
InChIKey
VSRIDGJSMUHWGY-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-4-[[3-(N-methylanilino)-2-oxopropyl]amino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

402.16516 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17244 189.4
[M+Na]+ 425.15438 191.0
[M-H]- 401.15788 195.3
[M+NH4]+ 420.19898 196.4
[M+K]+ 441.12832 185.8
[M+H-H2O]+ 385.16242 182.8
[M+HCOO]- 447.16336 214.7
[M+CH3COO]- 461.17901 229.1
[M+Na-2H]- 423.13983 193.7
[M]+ 402.16461 188.5
[M]- 402.16571 188.5
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

No patent data available for this compound.