CID 19496

3722-13-2

Structural Information

Molecular Formula
C9H5N5O2
SMILES
C1=CC(=CC=C1N=NC(C#N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H5N5O2/c10-5-8(6-11)13-12-7-1-3-9(4-2-7)14(15)16/h1-4,8H
InChIKey
JGNLOOXOIBSOLU-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)diazenyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

215.04433 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.05161 165.0
[M+Na]+ 238.03355 172.7
[M-H]- 214.03705 169.1
[M+NH4]+ 233.07815 176.2
[M+K]+ 254.00749 168.5
[M+H-H2O]+ 198.04159 151.3
[M+HCOO]- 260.04253 180.7
[M+CH3COO]- 274.05818 220.2
[M+Na-2H]- 236.01900 167.8
[M]+ 215.04378 155.9
[M]- 215.04488 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe