CID 9571317

Nsc642029

Structural Information

Molecular Formula
C16H19N7O3S2
SMILES
CC(C)(C)N/N=C(/C1C(=O)NC2=CC=CC=C2S1=O)\C(=O)NC3=NC(=S)NN3
InChI
InChI=1S/C16H19N7O3S2/c1-16(2,3)23-20-10(12(24)18-14-19-15(27)22-21-14)11-13(25)17-8-6-4-5-7-9(8)28(11)26/h4-7,11,23H,1-3H3,(H,17,25)(H3,18,19,21,22,24,27)/b20-10-
InChIKey
OXMMNWQZXAMBFO-JMIUGGIZSA-N
Compound name
(2E)-2-(tert-butylhydrazinylidene)-2-(1,3-dioxo-4H-1lambda4,4-benzothiazin-2-yl)-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.0991 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.10638 192.9
[M+Na]+ 444.08832 198.9
[M-H]- 420.09182 192.5
[M+NH4]+ 439.13292 199.1
[M+K]+ 460.06226 190.8
[M+H-H2O]+ 404.09636 186.3
[M+HCOO]- 466.09730 196.9
[M+CH3COO]- 480.11295 223.8
[M+Na-2H]- 442.07377 194.4
[M]+ 421.09855 190.0
[M]- 421.09965 190.0
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.