CID 200523

Bay 51105

Structural Information

Molecular Formula
C15H24ClN2O5PS
SMILES
CCN(CC)CC1=CC(=C(C=C1OP(=S)(OCC)OCC)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H24ClN2O5PS/c1-5-17(6-2)11-12-9-14(18(19)20)13(16)10-15(12)23-24(25,21-7-3)22-8-4/h9-10H,5-8,11H2,1-4H3
InChIKey
DOPAZEJMAHSAEU-UHFFFAOYSA-N
Compound name
N-[(4-chloro-2-diethoxyphosphinothioyloxy-5-nitrophenyl)methyl]-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.08322 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09050 188.9
[M+Na]+ 433.07244 193.6
[M-H]- 409.07594 192.7
[M+NH4]+ 428.11704 201.3
[M+K]+ 449.04638 186.8
[M+H-H2O]+ 393.08048 184.6
[M+HCOO]- 455.08142 208.9
[M+CH3COO]- 469.09707 221.9
[M+Na-2H]- 431.05789 189.6
[M]+ 410.08267 198.7
[M]- 410.08377 198.7
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.