CID 155970781

1-chloro-5-fluoro-2-isocyanato-4-methylbenzene

Structural Information

Molecular Formula
C8H5ClFNO
SMILES
CC1=CC(=C(C=C1F)Cl)N=C=O
InChI
InChI=1S/C8H5ClFNO/c1-5-2-8(11-4-12)6(9)3-7(5)10/h2-3H,1H3
InChIKey
HCZAWMRRIIBLRC-UHFFFAOYSA-N
Compound name
1-chloro-5-fluoro-2-isocyanato-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.00436 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.011636 131.1
[M+Na]+ 207.993578 142.9
[M-H]- 183.997084 135.8
[M+NH4]+ 203.038183 153.0
[M+K]+ 223.967518 139.0
[M+H-H2O]+ 168.001620 125.7
[M+HCOO]- 230.002561 153.6
[M+CH3COO]- 244.018211 185.3
[M+Na-2H]- 205.979026 137.6
[M]+ 185.00381142 133.8
[M]- 185.00490858 133.8
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

No patent data available for this compound.