CID 6423

Chloropicrin

Structural Information

Molecular Formula

SMILES

C([N+](=O)[O-])(Cl)(Cl)Cl

InChI

InChI=1S/CCl3NO2/c2-1(3,4)5(6)7

InChIKey

LFHISGNCFUNFFM-UHFFFAOYSA-N

Compound name

trichloro(nitro)methane

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 253
References: 29508
Patents: 162.89946 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.90674	125.8
[M+Na]+	185.88868	134.7
[M-H]-	161.89218	124.7
[M+NH4]+	180.93328	146.5
[M+K]+	201.86262	128.1
[M+H-H2O]+	145.89672	129.8
[M+HCOO]-	207.89766	135.7
[M+CH3COO]-	221.91331	168.1
[M+Na-2H]-	183.87413	133.9
[M]+	162.89891	126.0
[M]-	162.90001	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe