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 162.2
[M+Na]+ 311.03246 173.0
[M-H]- 287.03596 166.8
[M+NH4]+ 306.07706 180.0
[M+K]+ 327.00640 168.8
[M+H-H2O]+ 271.04050 155.9
[M+HCOO]- 333.04144 177.6
[M+CH3COO]- 347.05709 202.0
[M+Na-2H]- 309.01791 167.6
[M]+ 288.04269 171.5
[M]- 288.04379 171.5
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.