CID 9588496

109193-30-8

Structural Information

Molecular Formula
C19H18N10O7S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)/N=C/NN/C=N/NC2=NN=C(S2)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C19H18N10O7S2/c1-11-5-16(3-4-17(11)24-12(2)30)38(35,36)23-10-21-20-9-22-26-19-27-25-18(37-19)13-6-14(28(31)32)8-15(7-13)29(33)34/h3-10H,1-2H3,(H,20,22)(H,21,23)(H,24,30)(H,26,27)
InChIKey
OQDSFMULWQQKGR-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[2-[(E)-[[5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-yl]hydrazinylidene]methyl]hydrazinyl]methylideneamino]sulfonyl-2-methylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.08014 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.08742 211.4
[M+Na]+ 585.06936 209.3
[M-H]- 561.07286 219.4
[M+NH4]+ 580.11396 210.9
[M+K]+ 601.04330 195.9
[M+H-H2O]+ 545.07740 207.2
[M+HCOO]- 607.07834 229.3
[M+CH3COO]- 621.09399 247.5
[M+Na-2H]- 583.05481 263.5
[M]+ 562.07959 207.1
[M]- 562.08069 207.1
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.