CID 166256

Einecs 276-483-9

Structural Information

Molecular Formula
C18H17ClN6O4
SMILES
CC(CNC1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)Cl)O
InChI
InChI=1S/C18H17ClN6O4/c1-10(26)9-21-16-7-17(22-11(2)27)18(6-14(16)19)24-23-15-4-3-13(25(28)29)5-12(15)8-20/h3-7,10,21,26H,9H2,1-2H3,(H,22,27)
InChIKey
USAYCNISMSXUKK-UHFFFAOYSA-N
Compound name
N-[4-chloro-2-[(2-cyano-4-nitrophenyl)diazenyl]-5-(2-hydroxypropylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

416.09998 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10726 206.3
[M+Na]+ 439.08920 212.3
[M-H]- 415.09270 211.9
[M+NH4]+ 434.13380 214.2
[M+K]+ 455.06314 204.8
[M+H-H2O]+ 399.09724 195.3
[M+HCOO]- 461.09818 225.1
[M+CH3COO]- 475.11383 238.1
[M+Na-2H]- 437.07465 207.3
[M]+ 416.09943 202.4
[M]- 416.10053 202.4
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