CID 5362151

89643-77-6

Structural Information

Molecular Formula
C17H15N7O5S2
SMILES
CC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H15N7O5S2/c1-10-4-2-3-5-12(10)18-16-21-22-17(31-16)30-9-15(25)20-19-13-7-6-11(23(26)27)8-14(13)24(28)29/h2-8,19H,9H2,1H3,(H,18,21)(H,20,25)
InChIKey
IGKVQIRNQIPOQS-UHFFFAOYSA-N
Compound name
N'-(2,4-dinitrophenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.05762 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06490 192.0
[M+Na]+ 484.04684 192.7
[M-H]- 460.05034 198.3
[M+NH4]+ 479.09144 195.9
[M+K]+ 500.02078 178.1
[M+H-H2O]+ 444.05488 189.7
[M+HCOO]- 506.05582 206.8
[M+CH3COO]- 520.07147 222.8
[M+Na-2H]- 482.03229 200.2
[M]+ 461.05707 187.6
[M]- 461.05817 187.6
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.