CID 9813457

1-isocyanato-4-(trichloromethyl)benzene

Structural Information

Molecular Formula
C8H4Cl3NO
SMILES
C1=CC(=CC=C1C(Cl)(Cl)Cl)N=C=O
InChI
InChI=1S/C8H4Cl3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey
OETSPPVLTPINEC-UHFFFAOYSA-N
Compound name
1-isocyanato-4-(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

234.93585 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.94313 145.5
[M+Na]+ 257.92507 155.9
[M-H]- 233.92857 149.1
[M+NH4]+ 252.96967 165.1
[M+K]+ 273.89901 150.3
[M+H-H2O]+ 217.93311 142.1
[M+HCOO]- 279.93405 156.5
[M+CH3COO]- 293.94970 190.1
[M+Na-2H]- 255.91052 152.1
[M]+ 234.93530 148.9
[M]- 234.93640 148.9
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