CID 5067833

1,2,4-trichloro-5-isocyanatobenzene

Structural Information

Molecular Formula
C7H2Cl3NO
SMILES
C1=C(C(=CC(=C1Cl)Cl)Cl)N=C=O
InChI
InChI=1S/C7H2Cl3NO/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
InChIKey
RDUIJJYNVCVETK-UHFFFAOYSA-N
Compound name
1,2,4-trichloro-5-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

220.9202 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.92748 139.0
[M+Na]+ 243.90942 151.0
[M-H]- 219.91292 142.9
[M+NH4]+ 238.95402 159.4
[M+K]+ 259.88336 145.4
[M+H-H2O]+ 203.91746 136.0
[M+HCOO]- 265.91840 151.8
[M+CH3COO]- 279.93405 189.8
[M+Na-2H]- 241.89487 144.2
[M]+ 220.91965 143.2
[M]- 220.92075 143.2
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