CID 3074244

155811-73-7

Structural Information

Molecular Formula
C19H15N5O3S
SMILES
CC1=CC=C(C=C1)N2CO[N+](=C2C3=CSC(=N3)N=NC(=O)C4=CC=CC=C4)[O-]
InChI
InChI=1S/C19H15N5O3S/c1-13-7-9-15(10-8-13)23-12-27-24(26)18(23)16-11-28-19(20-16)22-21-17(25)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKey
VDGCAHRHSFMWLJ-UHFFFAOYSA-N
Compound name
N-[[4-[4-(4-methylphenyl)-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

393.08957 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09685 191.0
[M+Na]+ 416.07879 198.4
[M-H]- 392.08229 203.4
[M+NH4]+ 411.12339 200.1
[M+K]+ 432.05273 189.9
[M+H-H2O]+ 376.08683 185.2
[M+HCOO]- 438.08777 210.6
[M+CH3COO]- 452.10342 214.5
[M+Na-2H]- 414.06424 193.1
[M]+ 393.08902 192.2
[M]- 393.09012 192.2
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.