CID 135630550

613249-49-3

Structural Information

Molecular Formula
C18H18N4O3S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC=C3)OC)O
InChI
InChI=1S/C18H18N4O3S/c1-3-25-14-8-4-6-12(10-14)17-20-21-18(26)22(17)19-11-13-7-5-9-15(24-2)16(13)23/h4-11,23H,3H2,1-2H3,(H,21,26)/b19-11+
InChIKey
ZTEUMSCMYFIWCG-YBFXNURJSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.10995 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11723 186.1
[M+Na]+ 393.09917 196.1
[M-H]- 369.10267 192.1
[M+NH4]+ 388.14377 196.1
[M+K]+ 409.07311 188.9
[M+H-H2O]+ 353.10721 176.6
[M+HCOO]- 415.10815 202.9
[M+CH3COO]- 429.12380 214.0
[M+Na-2H]- 391.08462 185.9
[M]+ 370.10940 190.7
[M]- 370.11050 190.7
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.