CID 42626

58050-44-5

Structural Information

Molecular Formula
C9H18Cl2N2O2
SMILES
CC(C)OC(=O)NCN(CCCl)CCCl
InChI
InChI=1S/C9H18Cl2N2O2/c1-8(2)15-9(14)12-7-13(5-3-10)6-4-11/h8H,3-7H2,1-2H3,(H,12,14)
InChIKey
BNLIIOZJVMRXSL-UHFFFAOYSA-N
Compound name
propan-2-yl N-[bis(2-chloroethyl)aminomethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.07452 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08180 158.2
[M+Na]+ 279.06374 163.7
[M-H]- 255.06724 158.8
[M+NH4]+ 274.10834 176.5
[M+K]+ 295.03768 161.3
[M+H-H2O]+ 239.07178 154.0
[M+HCOO]- 301.07272 172.9
[M+CH3COO]- 315.08837 201.0
[M+Na-2H]- 277.04919 159.6
[M]+ 256.07397 163.8
[M]- 256.07507 163.8
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.