CID 9572059

Nsc697580

Structural Information

Molecular Formula
C13H16N2O6P2S
SMILES
C=CCN\1C(=CS/C1=N\C(P(=O)(O)O)P(=O)(O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2O6P2S/c1-2-8-15-11(10-6-4-3-5-7-10)9-24-12(15)14-13(22(16,17)18)23(19,20)21/h2-7,9,13H,1,8H2,(H2,16,17,18)(H2,19,20,21)/b14-12-
InChIKey
LDYGYTKBTAVZPK-OWBHPGMISA-N
Compound name
[[(Z)-(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.02042 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02770 181.3
[M+Na]+ 413.00964 185.6
[M-H]- 389.01314 180.7
[M+NH4]+ 408.05424 191.4
[M+K]+ 428.98358 182.4
[M+H-H2O]+ 373.01768 169.7
[M+HCOO]- 435.01862 205.0
[M+CH3COO]- 449.03427 210.0
[M+Na-2H]- 410.99509 179.3
[M]+ 390.01987 182.5
[M]- 390.02097 182.5
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

No patent data available for this compound.