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]+ 186.01164 131.1
[M+Na]+ 207.99358 142.9
[M-H]- 183.99708 135.8
[M+NH4]+ 203.03818 153.0
[M+K]+ 223.96752 139.0
[M+H-H2O]+ 168.00162 125.7
[M+HCOO]- 230.00256 153.6
[M+CH3COO]- 244.01821 185.3
[M+Na-2H]- 205.97903 137.6
[M]+ 185.00381 133.8
[M]- 185.00491 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.