CID 9572061

Nsc697582

Structural Information

Molecular Formula
C21H32N2O7P2S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CS/C(=N\C(P(=O)(O)O)P(=O)(O)O)/N2CC=C
InChI
InChI=1S/C21H32N2O7P2S/c1-8-9-23-16(12-33-18(23)22-19(31(25,26)27)32(28,29)30)13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h8,10-12,19,24H,1,9H2,2-7H3,(H2,25,26,27)(H2,28,29,30)/b22-18-
InChIKey
UJUPMTOMUWJFFQ-PYCFMQQDSA-N
Compound name
[[(Z)-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-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

518.14056 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.14784 219.0
[M+Na]+ 541.12978 221.2
[M-H]- 517.13328 217.1
[M+NH4]+ 536.17438 224.0
[M+K]+ 557.10372 219.1
[M+H-H2O]+ 501.13782 208.4
[M+HCOO]- 563.13876 235.2
[M+CH3COO]- 577.15441 237.4
[M+Na-2H]- 539.11523 217.0
[M]+ 518.14001 222.0
[M]- 518.14111 222.0
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.