CID 3074245

155811-89-5

Structural Information

Molecular Formula
C18H12ClN5O3S
SMILES
C1N(C(=[N+](O1)[O-])C2=CSC(=N2)N=NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H12ClN5O3S/c19-13-6-8-14(9-7-13)23-11-27-24(26)17(23)15-10-28-18(20-15)22-21-16(25)12-4-2-1-3-5-12/h1-10H,11H2
InChIKey
YBQJBJPFMHHDTH-UHFFFAOYSA-N
Compound name
N-[[4-[4-(4-chlorophenyl)-2-oxido-5H-1,2,4-oxadiazol-2-ium-3-yl]-1,3-thiazol-2-yl]imino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.03494 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04222 196.0
[M+Na]+ 436.02416 203.9
[M-H]- 412.02766 208.0
[M+NH4]+ 431.06876 204.9
[M+K]+ 451.99810 194.7
[M+H-H2O]+ 396.03220 190.4
[M+HCOO]- 458.03314 211.0
[M+CH3COO]- 472.04879 215.0
[M+Na-2H]- 434.00961 197.5
[M]+ 413.03439 198.8
[M]- 413.03549 198.8
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.