CID 135554547

127227-41-2

Structural Information

Molecular Formula
C23H17N7O4S2
SMILES
CC1=NC(=C(N1C2=NN=C(S2)SC(=O)CNC3=CC(=CC=C3)[N+](=O)[O-])O)/C=C/4\C=NC5=CC=CC=C54
InChI
InChI=1S/C23H17N7O4S2/c1-13-26-19(9-14-11-25-18-8-3-2-7-17(14)18)21(32)29(13)22-27-28-23(36-22)35-20(31)12-24-15-5-4-6-16(10-15)30(33)34/h2-11,24,32H,12H2,1H3/b14-9+
InChIKey
YGSGMWSZFCCWLC-NTEUORMPSA-N
Compound name
S-[5-[5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-2-methylimidazol-1-yl]-1,3,4-thiadiazol-2-yl] 2-(3-nitroanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.07837 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.08565 209.4
[M+Na]+ 542.06759 222.0
[M+NH4]+ 537.11219 213.8
[M+K]+ 558.04153 220.8
[M-H]- 518.07109 215.0
[M+Na-2H]- 540.05304 216.3
[M]+ 519.07782 213.2
[M]- 519.07892 213.2
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.