CID 3060189

Brn 5354410

Structural Information

Molecular Formula
C14H17N3O5S
SMILES
CCOC1=C(C=C(C=C1OC)C2=NC(=NN2)SCC(=O)O)OC
InChI
InChI=1S/C14H17N3O5S/c1-4-22-12-9(20-2)5-8(6-10(12)21-3)13-15-14(17-16-13)23-7-11(18)19/h5-6H,4,7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKey
NCYAWNXRJHWFFO-UHFFFAOYSA-N
Compound name
2-[[5-(4-ethoxy-3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0889 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09618 175.1
[M+Na]+ 362.07812 183.7
[M-H]- 338.08162 176.2
[M+NH4]+ 357.12272 185.9
[M+K]+ 378.05206 179.8
[M+H-H2O]+ 322.08616 167.0
[M+HCOO]- 384.08710 188.5
[M+CH3COO]- 398.10275 204.0
[M+Na-2H]- 360.06357 173.3
[M]+ 339.08835 182.3
[M]- 339.08945 182.3
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.