CID 3078734

Brn 4581384

Structural Information

Molecular Formula
C21H14ClN5OS
SMILES
C1=CC=C(C=C1)C(=NC2=CC=C(C=C2)C3=NNC(=S)O3)N=NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H14ClN5OS/c22-16-8-12-18(13-9-16)24-25-19(14-4-2-1-3-5-14)23-17-10-6-15(7-11-17)20-26-27-21(29)28-20/h1-13H,(H,27,29)
InChIKey
DRJOTMACDRAIPS-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)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

419.06076 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.06804 200.6
[M+Na]+ 442.04998 210.0
[M-H]- 418.05348 214.5
[M+NH4]+ 437.09458 210.0
[M+K]+ 458.02392 202.7
[M+H-H2O]+ 402.05802 189.7
[M+HCOO]- 464.05896 218.7
[M+CH3COO]- 478.07461 210.9
[M+Na-2H]- 440.03543 203.6
[M]+ 419.06021 205.1
[M]- 419.06131 205.1
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.