CID 12591919

Chloro(isocyanato)methane

Structural Information

Molecular Formula
C2H2ClNO
SMILES
C(N=C=O)Cl
InChI
InChI=1S/C2H2ClNO/c3-1-4-2-5/h1H2
InChIKey
XKQTZYDZYSXGBD-UHFFFAOYSA-N
Compound name
chloro(isocyanato)methane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

318
Patents

90.98249 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.989766 110.0
[M+Na]+ 113.97171 119.8
[M-H]- 89.975214 112.2
[M+NH4]+ 109.01631 134.9
[M+K]+ 129.94565 118.7
[M+H-H2O]+ 73.979750 106.8
[M+HCOO]- 135.98069 133.7
[M+CH3COO]- 149.99634 165.9
[M+Na-2H]- 111.95716 119.6
[M]+ 90.981941 112.6
[M]- 90.983039 112.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe