CID 135485991

2-((e)-{[3-(3-chlorophenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]imino}methyl)-5-(diethylamino)phenol

Structural Information

Molecular Formula
C19H20ClN5OS
SMILES
CCN(CC)C1=CC(=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C19H20ClN5OS/c1-3-24(4-2)16-9-8-14(17(26)11-16)12-21-25-18(22-23-19(25)27)13-6-5-7-15(20)10-13/h5-12,26H,3-4H2,1-2H3,(H,23,27)/b21-12+
InChIKey
OFWUHDMAQIIHPW-CIAFOILYSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1077 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11498 194.6
[M+Na]+ 424.09692 204.4
[M-H]- 400.10042 201.6
[M+NH4]+ 419.14152 204.7
[M+K]+ 440.07086 195.8
[M+H-H2O]+ 384.10496 185.1
[M+HCOO]- 446.10590 207.4
[M+CH3COO]- 460.12155 204.1
[M+Na-2H]- 422.08237 193.3
[M]+ 401.10715 199.5
[M]- 401.10825 199.5
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.