CID 19495

3722-12-1

Structural Information

Molecular Formula
C9H5N5O2
SMILES
C1=CC(=CC=C1NN=C(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/h1-4,12H
InChIKey
WPLQCARIFVAYOT-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)hydrazinylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

215.04433 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.051606 166.3
[M+Na]+ 238.033548 173.7
[M-H]- 214.037054 169.5
[M+NH4]+ 233.078153 177.0
[M+K]+ 254.007488 169.0
[M+H-H2O]+ 198.041590 152.9
[M+HCOO]- 260.042531 181.0
[M+CH3COO]- 274.058181 218.4
[M+Na-2H]- 236.018996 168.7
[M]+ 215.04378142 156.0
[M]- 215.04487858 156.0
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