CID 97198

16221-22-0

Structural Information

Molecular Formula
C21H24N9O4P
SMILES
C1=CC=C(C=C1)NNC(=O)NP(=O)(NC(=O)NNC2=CC=CC=C2)NC(=O)NNC3=CC=CC=C3
InChI
InChI=1S/C21H24N9O4P/c31-19(25-22-16-10-4-1-5-11-16)28-35(34,29-20(32)26-23-17-12-6-2-7-13-17)30-21(33)27-24-18-14-8-3-9-15-18/h1-15,22-24H,(H6,25,26,27,28,29,30,31,32,33,34)
InChIKey
XIDNUMUTPZZBDI-UHFFFAOYSA-N
Compound name
1-anilino-3-bis(anilinocarbamoylamino)phosphorylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.16888 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.17616 193.0
[M+Na]+ 520.15810 189.2
[M-H]- 496.16160 200.1
[M+NH4]+ 515.20270 195.8
[M+K]+ 536.13204 189.5
[M+H-H2O]+ 480.16614 178.9
[M+HCOO]- 542.16708 226.2
[M+CH3COO]- 556.18273 258.3
[M+Na-2H]- 518.14355 201.0
[M]+ 497.16833 186.4
[M]- 497.16943 186.4
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.