CID 108294

Brn 1598319

Structural Information

Molecular Formula
C13H16IN4O2P
SMILES
C1CN1P(=O)(C=CNC(=O)NC2=CC=C(C=C2)I)N3CC3
InChI
InChI=1S/C13H16IN4O2P/c14-11-1-3-12(4-2-11)16-13(19)15-5-10-21(20,17-6-7-17)18-8-9-18/h1-5,10H,6-9H2,(H2,15,16,19)
InChIKey
IJWNKPCTJRPNLS-UHFFFAOYSA-N
Compound name
1-[2-[bis(aziridin-1-yl)phosphoryl]ethenyl]-3-(4-iodophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.00555 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01283 161.8
[M+Na]+ 440.99477 166.2
[M+NH4]+ 436.03937 164.3
[M+K]+ 456.96871 167.7
[M-H]- 416.99827 169.8
[M+Na-2H]- 438.98022 162.1
[M]+ 418.00500 165.3
[M]- 418.00610 165.3
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.