CID 98751

2,4-dichloro-3,5-dinitrobenzonitrile

Structural Information

Molecular Formula
C7HCl2N3O4
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)C#N
InChI
InChI=1S/C7HCl2N3O4/c8-5-3(2-10)1-4(11(13)14)6(9)7(5)12(15)16/h1H
InChIKey
XBOQCIVRIFOJCP-UHFFFAOYSA-N
Compound name
2,4-dichloro-3,5-dinitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

260.93442 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.94170 161.8
[M+Na]+ 283.92364 171.9
[M-H]- 259.92714 164.1
[M+NH4]+ 278.96824 175.8
[M+K]+ 299.89758 160.9
[M+H-H2O]+ 243.93168 160.0
[M+HCOO]- 305.93262 175.3
[M+CH3COO]- 319.94827 195.4
[M+Na-2H]- 281.90909 166.3
[M]+ 260.93387 157.5
[M]- 260.93497 157.5
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

patents stripe