CID 9572060

Nsc697581

Structural Information

Molecular Formula
C13H15N3O8P2S
SMILES
C=CCN\1C(=CS/C1=N\C(P(=O)(O)O)P(=O)(O)O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O8P2S/c1-2-7-15-11(9-3-5-10(6-4-9)16(17)18)8-27-12(15)14-13(25(19,20)21)26(22,23)24/h2-6,8,13H,1,7H2,(H2,19,20,21)(H2,22,23,24)/b14-12-
InChIKey
RPQVNOFEHXJEKF-OWBHPGMISA-N
Compound name
[[(Z)-[4-(4-nitrophenyl)-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

435.00552 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.01280 181.1
[M+Na]+ 457.99474 183.3
[M-H]- 433.99824 181.3
[M+NH4]+ 453.03934 188.4
[M+K]+ 473.96868 177.0
[M+H-H2O]+ 418.00278 173.9
[M+HCOO]- 480.00372 205.6
[M+CH3COO]- 494.01937 211.1
[M+Na-2H]- 455.98019 185.5
[M]+ 435.00497 180.2
[M]- 435.00607 180.2
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.