CID 24429

7751-31-7

Structural Information

Molecular Formula
C12H14Cl2N2O2
SMILES
C1=CC=C2C(=C1)N(C(=O)O2)CN(CCCl)CCCl
InChI
InChI=1S/C12H14Cl2N2O2/c13-5-7-15(8-6-14)9-16-10-3-1-2-4-11(10)18-12(16)17/h1-4H,5-9H2
InChIKey
KDKINIHDQKJCMG-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)aminomethyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.04324 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05052 159.3
[M+Na]+ 311.03246 173.8
[M+NH4]+ 306.07706 167.7
[M+K]+ 327.00640 167.6
[M-H]- 287.03596 162.7
[M+Na-2H]- 309.01791 165.2
[M]+ 288.04269 162.9
[M]- 288.04379 162.9
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.