CID 144307

2-fluoro-5-nitrophenyl isocyanate

Structural Information

Molecular Formula
C7H3FN2O3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N=C=O)F
InChI
InChI=1S/C7H3FN2O3/c8-6-2-1-5(10(12)13)3-7(6)9-4-11/h1-3H
InChIKey
XCDYDLFUPMSLGZ-UHFFFAOYSA-N
Compound name
1-fluoro-2-isocyanato-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

182.01277 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02005 129.9
[M+Na]+ 205.00199 139.0
[M-H]- 181.00549 134.4
[M+NH4]+ 200.04659 149.5
[M+K]+ 220.97593 133.5
[M+H-H2O]+ 165.01003 127.6
[M+HCOO]- 227.01097 158.3
[M+CH3COO]- 241.02662 178.3
[M+Na-2H]- 202.98744 138.9
[M]+ 182.01222 128.6
[M]- 182.01332 128.6
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