CID 3078737

Brn 4601002

Structural Information

Molecular Formula
C22H16ClN5O2S
SMILES
COC1=CC=C(C=C1)C(=NC2=CC=C(C=C2)C3=NNC(=S)O3)N=NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H16ClN5O2S/c1-29-19-12-4-14(5-13-19)20(26-25-18-10-6-16(23)7-11-18)24-17-8-2-15(3-9-17)21-27-28-22(31)30-21/h2-13H,1H3,(H,28,31)
InChIKey
XBBBTQHIQVEVAD-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)imino-4-methoxy-N'-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.07132 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.07860 208.6
[M+Na]+ 472.06054 218.0
[M-H]- 448.06404 222.8
[M+NH4]+ 467.10514 216.9
[M+K]+ 488.03448 211.3
[M+H-H2O]+ 432.06858 197.5
[M+HCOO]- 494.06952 226.5
[M+CH3COO]- 508.08517 218.6
[M+Na-2H]- 470.04599 210.7
[M]+ 449.07077 215.2
[M]- 449.07187 215.2
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.