CID 2795228

(1-(3-tert-butyl-ureido)-2,2-dichloro-vinyl)-triphenyl-phosphonium, chloride

Structural Information

Molecular Formula
C25H26Cl2N2OP
SMILES
CC(C)(C)NC(=O)NC(=C(Cl)Cl)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C25H25Cl2N2OP/c1-25(2,3)29-24(30)28-23(22(26)27)31(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3,(H-,28,29,30)/p+1
InChIKey
XDQWUVOYEUIEOH-UHFFFAOYSA-O
Compound name
[1-(tert-butylcarbamoylamino)-2,2-dichloroethenyl]-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.11597 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.12325 213.6
[M+Na]+ 494.10519 215.6
[M-H]- 470.10869 220.2
[M+NH4]+ 489.14979 221.6
[M+K]+ 510.07913 203.0
[M+H-H2O]+ 454.11323 205.7
[M+HCOO]- 516.11417 226.9
[M+CH3COO]- 530.12982 228.3
[M+Na-2H]- 492.09064 215.2
[M]+ 471.11542 213.3
[M]- 471.11652 213.3
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.