CID 16448000

4-chloro-3-nitrobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C17H15ClN6O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H15ClN6O3S/c1-2-27-13-6-4-12(5-7-13)16-20-21-17(28)23(16)22-19-10-11-3-8-14(18)15(9-11)24(25)26/h3-10,22H,2H2,1H3,(H,21,28)/b19-10+
InChIKey
GUVDPKREOCXBTI-VXLYETTFSA-N
Compound name
4-[(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0615 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.06878 193.6
[M+Na]+ 441.05072 201.0
[M-H]- 417.05422 200.3
[M+NH4]+ 436.09532 201.3
[M+K]+ 457.02466 189.0
[M+H-H2O]+ 401.05876 188.0
[M+HCOO]- 463.05970 208.6
[M+CH3COO]- 477.07535 218.8
[M+Na-2H]- 439.03617 197.1
[M]+ 418.06095 195.7
[M]- 418.06205 195.7
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.