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

15
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

literature stripe

Patent stripe

patents stripe