CID 10777647

82484-59-1

Structural Information

Molecular Formula
C11H12Cl2N2O
SMILES
C1=CC(=CC=C1N=C=O)N(CCCl)CCCl
InChI
InChI=1S/C11H12Cl2N2O/c12-5-7-15(8-6-13)11-3-1-10(2-4-11)14-9-16/h1-4H,5-8H2
InChIKey
GVCBEJVXMXSRQX-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-4-isocyanatoaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

258.03265 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03993 156.1
[M+Na]+ 281.02187 164.2
[M-H]- 257.02537 161.4
[M+NH4]+ 276.06647 175.0
[M+K]+ 296.99581 159.7
[M+H-H2O]+ 241.02991 150.5
[M+HCOO]- 303.03085 174.9
[M+CH3COO]- 317.04650 202.1
[M+Na-2H]- 279.00732 161.3
[M]+ 258.03210 161.8
[M]- 258.03320 161.8
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.