CID 24846977

97139-15-6

Structural Information

Molecular Formula
C14H21Cl2N4O3PS
SMILES
C1COP(NC1N(C(=S)NC2=CCC(=O)C=C2)O)N(CCCl)CCCl
InChI
InChI=1S/C14H21Cl2N4O3PS/c15-6-8-19(9-7-16)24-18-13(5-10-23-24)20(22)14(25)17-11-1-3-12(21)4-2-11/h1-3,13,18,22H,4-10H2,(H,17,25)
InChIKey
UOBFGAXGZQEYAJ-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-yl]-1-hydroxy-3-(4-oxocyclohexa-1,5-dien-1-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0449 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05218 188.0
[M+Na]+ 449.03412 189.6
[M-H]- 425.03762 191.1
[M+NH4]+ 444.07872 196.4
[M+K]+ 465.00806 186.1
[M+H-H2O]+ 409.04216 178.9
[M+HCOO]- 471.04310 196.6
[M+CH3COO]- 485.05875 227.8
[M+Na-2H]- 447.01957 183.8
[M]+ 426.04435 188.6
[M]- 426.04545 188.6
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.