CID 9571318

Nsc642030

Structural Information

Molecular Formula
C19H29N4O4PS
SMILES
CCOP(=O)(C/C(=N/NC(C)(C)C)/C(=O)NC1=NC2=C(S1)C=C(C=C2)C)OCC
InChI
InChI=1S/C19H29N4O4PS/c1-7-26-28(25,27-8-2)12-15(22-23-19(4,5)6)17(24)21-18-20-14-10-9-13(3)11-16(14)29-18/h9-11,23H,7-8,12H2,1-6H3,(H,20,21,24)/b22-15-
InChIKey
QTHKSXGQJBENKX-JCMHNJIXSA-N
Compound name
(2E)-2-(tert-butylhydrazinylidene)-3-diethoxyphosphoryl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1647 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17198 204.4
[M+Na]+ 463.15392 208.3
[M-H]- 439.15742 207.5
[M+NH4]+ 458.19852 216.1
[M+K]+ 479.12786 206.6
[M+H-H2O]+ 423.16196 194.0
[M+HCOO]- 485.16290 227.0
[M+CH3COO]- 499.17855 237.5
[M+Na-2H]- 461.13937 205.3
[M]+ 440.16415 213.4
[M]- 440.16525 213.4
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.