CID 172907

71832-33-2

Structural Information

Molecular Formula
C11H11ClN2O2
SMILES
CCN(C1=C(C=CC(=C1)N=C=O)C)C(=O)Cl
InChI
InChI=1S/C11H11ClN2O2/c1-3-14(11(12)16)10-6-9(13-7-15)5-4-8(10)2/h4-6H,3H2,1-2H3
InChIKey
JZKGLBABVFZFIL-UHFFFAOYSA-N
Compound name
N-ethyl-N-(5-isocyanato-2-methylphenyl)carbamoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

238.0509 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05818 150.3
[M+Na]+ 261.04012 159.1
[M-H]- 237.04362 157.1
[M+NH4]+ 256.08472 170.0
[M+K]+ 277.01406 156.6
[M+H-H2O]+ 221.04816 144.4
[M+HCOO]- 283.04910 173.9
[M+CH3COO]- 297.06475 200.2
[M+Na-2H]- 259.02557 154.7
[M]+ 238.05035 155.5
[M]- 238.05145 155.5
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.