CID 13770943

97162-99-7

Structural Information

Molecular Formula
C14H20BrCl2N4O4P
SMILES
C1COP(=O)(NC1N(C(=O)NC2=CC=C(C=C2)Br)O)N(CCCl)CCCl
InChI
InChI=1S/C14H20BrCl2N4O4P/c15-11-1-3-12(4-2-11)18-14(22)21(23)13-5-10-25-26(24,19-13)20(8-6-16)9-7-17/h1-4,13,23H,5-10H2,(H,18,22)(H,19,24)
InChIKey
QFZCQXSJDLVPCY-UHFFFAOYSA-N
Compound name
1-[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]-3-(4-bromophenyl)-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

487.97827 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.98555 196.6
[M+Na]+ 510.96749 203.2
[M-H]- 486.97099 202.4
[M+NH4]+ 506.01209 207.8
[M+K]+ 526.94143 191.7
[M+H-H2O]+ 470.97553 192.9
[M+HCOO]- 532.97647 208.8
[M+CH3COO]- 546.99212 232.5
[M+Na-2H]- 508.95294 196.9
[M]+ 487.97772 216.5
[M]- 487.97882 216.5
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

patents stripe