CID 6914403

155812-27-4

Structural Information

Molecular Formula
C19H15ClN5O2S
SMILES
C/C(=N/NC1=NC(=CS1)C2=[N+](NOC2=O)C3=CC=C(C=C3)Cl)/C4=CC=CC=C4
InChI
InChI=1S/C19H14ClN5O2S/c1-12(13-5-3-2-4-6-13)22-23-19-21-16(11-28-19)17-18(26)27-24-25(17)15-9-7-14(20)8-10-15/h2-11H,1H3,(H-,21,23,24,26)/p+1/b22-12-
InChIKey
HXZKBPMBMILXOI-UUYOSTAYSA-O
Compound name
3-(4-chlorophenyl)-4-[2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0635 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.07078 195.3
[M+Na]+ 435.05272 205.6
[M-H]- 411.05622 207.2
[M+NH4]+ 430.09732 204.5
[M+K]+ 451.02666 193.6
[M+H-H2O]+ 395.06076 188.5
[M+HCOO]- 457.06170 210.7
[M+CH3COO]- 471.07735 205.6
[M+Na-2H]- 433.03817 198.0
[M]+ 412.06295 200.1
[M]- 412.06405 200.1
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.