CID 5277498

Chembl370330

Structural Information

Molecular Formula
C14H17NO6P2
SMILES
CC1=C(C=C(C=C1)NC(P(=O)(O)O)P(=O)(O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H17NO6P2/c1-10-7-8-12(9-13(10)11-5-3-2-4-6-11)15-14(22(16,17)18)23(19,20)21/h2-9,14-15H,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKey
QWXNVUCKUVJZPH-UHFFFAOYSA-N
Compound name
[(4-methyl-3-phenylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

357.0531 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06038 182.2
[M+Na]+ 380.04232 186.1
[M-H]- 356.04582 181.3
[M+NH4]+ 375.08692 192.0
[M+K]+ 396.01626 183.7
[M+H-H2O]+ 340.05036 170.7
[M+HCOO]- 402.05130 208.3
[M+CH3COO]- 416.06695 207.4
[M+Na-2H]- 378.02777 182.0
[M]+ 357.05255 180.8
[M]- 357.05365 180.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe