CID 88504

2-amino-3-chloro-5-nitrobenzonitrile

Structural Information

Molecular Formula
C7H4ClN3O2
SMILES
C1=C(C=C(C(=C1C#N)N)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
InChIKey
XVYNBLCPQVDRCH-UHFFFAOYSA-N
Compound name
2-amino-3-chloro-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

254
Patents

196.9992 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.00648 144.4
[M+Na]+ 219.98842 155.3
[M-H]- 195.99192 147.5
[M+NH4]+ 215.03302 161.4
[M+K]+ 235.96236 147.8
[M+H-H2O]+ 179.99646 137.5
[M+HCOO]- 241.99740 162.7
[M+CH3COO]- 256.01305 191.5
[M+Na-2H]- 217.97387 149.6
[M]+ 196.99865 138.6
[M]- 196.99975 138.6
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