CID 53416754

2-chloro-1-isocyanato-3-nitrobenzene

Structural Information

Molecular Formula
C7H3ClN2O3
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)N=C=O
InChI
InChI=1S/C7H3ClN2O3/c8-7-5(9-4-11)2-1-3-6(7)10(12)13/h1-3H
InChIKey
FWOFFOGCCHNWPW-UHFFFAOYSA-N
Compound name
2-chloro-1-isocyanato-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.98322 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.990496 135.8
[M+Na]+ 220.972438 145.2
[M-H]- 196.975944 141.2
[M+NH4]+ 216.017043 155.6
[M+K]+ 236.946378 138.5
[M+H-H2O]+ 180.980480 135.5
[M+HCOO]- 242.981421 160.6
[M+CH3COO]- 256.997071 179.5
[M+Na-2H]- 218.957886 144.5
[M]+ 197.98267142 137.7
[M]- 197.98376858 137.7
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