CID 9555837

Nsc641415

Structural Information

Molecular Formula
C19H21N5O8S
SMILES
CC(C)(C)N/N=C(/C(C(=O)C(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-])C(=O)OC)\C(=O)OC
InChI
InChI=1S/C19H21N5O8S/c1-19(2,3)23-22-13(17(28)32-5)12(16(27)31-4)14(25)15(26)21-18-20-10-7-6-9(24(29)30)8-11(10)33-18/h6-8,12,23H,1-5H3,(H,20,21,26)/b22-13-
InChIKey
YTDYLNMYZQNHQM-XKZIYDEJSA-N
Compound name
dimethyl (2Z)-2-(tert-butylhydrazinylidene)-3-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.11108 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11836 204.8
[M+Na]+ 502.10030 205.2
[M-H]- 478.10380 208.8
[M+NH4]+ 497.14490 211.9
[M+K]+ 518.07424 202.0
[M+H-H2O]+ 462.10834 201.2
[M+HCOO]- 524.10928 220.9
[M+CH3COO]- 538.12493 234.8
[M+Na-2H]- 500.08575 208.6
[M]+ 479.11053 209.7
[M]- 479.11163 209.7
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.