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 187.7
[M+Na]+ 406.09444 195.7
[M-H]- 382.09794 193.3
[M+NH4]+ 401.13904 196.3
[M+K]+ 422.06838 188.5
[M+H-H2O]+ 366.10248 177.8
[M+HCOO]- 428.10342 204.6
[M+CH3COO]- 442.11907 218.2
[M+Na-2H]- 404.07989 188.3
[M]+ 383.10467 190.0
[M]- 383.10577 190.0
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.