CID 194087

3,5-dinitrophenyl isocyanate

Structural Information

Molecular Formula
C7H3N3O5
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=C=O
InChI
InChI=1S/C7H3N3O5/c11-4-8-5-1-6(9(12)13)3-7(2-5)10(14)15/h1-3H
InChIKey
JZPRXQSCMBDGKP-UHFFFAOYSA-N
Compound name
1-isocyanato-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

179
Patents

209.00726 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.01454 139.5
[M+Na]+ 231.99648 146.6
[M-H]- 207.99998 144.9
[M+NH4]+ 227.04108 156.2
[M+K]+ 247.97042 137.7
[M+H-H2O]+ 192.00452 141.8
[M+HCOO]- 254.00546 168.8
[M+CH3COO]- 268.02111 178.2
[M+Na-2H]- 229.98193 149.8
[M]+ 209.00671 137.6
[M]- 209.00781 137.6
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