CID 158364

Faranoxi

Structural Information

Molecular Formula
C12H15Cl2NO3
SMILES
C1=CC(=CC=C1CC(=O)O)[N+](CCCl)(CCCl)[O-]
InChI
InChI=1S/C12H15Cl2NO3/c13-5-7-15(18,8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
InChIKey
QSHNQORUBZSFFT-UHFFFAOYSA-N
Compound name
4-(carboxymethyl)-N,N-bis(2-chloroethyl)benzeneamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

291.0429 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05018 162.7
[M+Na]+ 314.03212 169.0
[M-H]- 290.03562 163.6
[M+NH4]+ 309.07672 178.2
[M+K]+ 330.00606 159.3
[M+H-H2O]+ 274.04016 163.5
[M+HCOO]- 336.04110 174.7
[M+CH3COO]- 350.05675 190.9
[M+Na-2H]- 312.01757 168.4
[M]+ 291.04235 164.7
[M]- 291.04345 164.7
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.