CID 6905978

Me 4-(((3-(3-ethoxyphenyl)-5-mercapto-4h-1,2,4-triazol-4-yl)imino)me)benzoate

Structural Information

Molecular Formula
C19H18N4O3S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C19H18N4O3S/c1-3-26-16-6-4-5-15(11-16)17-21-22-19(27)23(17)20-12-13-7-9-14(10-8-13)18(24)25-2/h4-12H,3H2,1-2H3,(H,22,27)/b20-12+
InChIKey
XKMXLJPKUZIOTC-UDWIEESQSA-N
Compound name
methyl 4-[(E)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.10995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11723 190.0
[M+Na]+ 405.09917 199.1
[M-H]- 381.10267 196.9
[M+NH4]+ 400.14377 199.8
[M+K]+ 421.07311 192.5
[M+H-H2O]+ 365.10721 180.0
[M+HCOO]- 427.10815 207.1
[M+CH3COO]- 441.12380 217.5
[M+Na-2H]- 403.08462 189.3
[M]+ 382.10940 195.0
[M]- 382.11050 195.0
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.