CID 319038

N,n-bis(2-chloroethyl)-3-methyl-4-nitrosoaniline

Structural Information

Molecular Formula

C₁₁H₁₄Cl₂N₂O

SMILES

CC1=C(C=CC(=C1)N(CCCl)CCCl)N=O

InChI

InChI=1S/C11H14Cl2N2O/c1-9-8-10(2-3-11(9)14-16)15(6-4-12)7-5-13/h2-3,8H,4-7H2,1H3

InChIKey

JGHUXJOHWMMZFC-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-3-methyl-4-nitrosoaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 260.0483 Da
Monoisotopic Mass: 3.0
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]+	261.055576	156.7
[M+Na]+	283.037518	165.3
[M-H]-	259.041024	162.2
[M+NH4]+	278.082123	175.8
[M+K]+	299.011458	161.4
[M+H-H2O]+	243.045560	151.2
[M+HCOO]-	305.046501	175.2
[M+CH3COO]-	319.062151	204.8
[M+Na-2H]-	281.022966	161.1
[M]+	260.04775142	163.5
[M]-	260.04884858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.