CID 24208904

4-((e)-{[3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazono}methyl)benzoic acid

Structural Information

Molecular Formula
C18H17N5O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C18H17N5O3S/c1-2-26-15-9-7-13(8-10-15)16-20-21-18(27)23(16)22-19-11-12-3-5-14(6-4-12)17(24)25/h3-11,22H,2H2,1H3,(H,21,27)(H,24,25)/b19-11+
InChIKey
MVDYSARMXIGAKA-YBFXNURJSA-N
Compound name
4-[(E)-[[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]hydrazinylidene]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.10522 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11250 188.2
[M+Na]+ 406.09444 199.6
[M+NH4]+ 401.13904 192.7
[M+K]+ 422.06838 193.8
[M-H]- 382.09794 191.5
[M+Na-2H]- 404.07989 195.1
[M]+ 383.10467 190.8
[M]- 383.10577 190.8
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.

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No patent data available for this compound.