CID 3078733

Brn 4585078

Structural Information

Molecular Formula
C22H17N5O2S
SMILES
COC1=CC=C(C=C1)N=NC(=NC2=CC=C(C=C2)C3=NNC(=S)O3)C4=CC=CC=C4
InChI
InChI=1S/C22H17N5O2S/c1-28-19-13-11-18(12-14-19)24-25-20(15-5-3-2-4-6-15)23-17-9-7-16(8-10-17)21-26-27-22(30)29-21/h2-14H,1H3,(H,27,30)
InChIKey
UXRJTQSQCLVFGV-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)imino-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

415.1103 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11758 199.1
[M+Na]+ 438.09952 207.2
[M-H]- 414.10302 213.2
[M+NH4]+ 433.14412 207.6
[M+K]+ 454.07346 201.5
[M+H-H2O]+ 398.10756 187.6
[M+HCOO]- 460.10850 221.7
[M+CH3COO]- 474.12415 209.3
[M+Na-2H]- 436.08497 202.6
[M]+ 415.10975 202.9
[M]- 415.11085 202.9
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.