CID 135630614

613249-59-5

Structural Information

Molecular Formula
C17H15BrN4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C17H15BrN4O2S/c1-2-24-14-5-3-4-11(9-14)16-20-21-17(25)22(16)19-10-12-8-13(18)6-7-15(12)23/h3-10,23H,2H2,1H3,(H,21,25)/b19-10+
InChIKey
ABSGYRXSWQWTDZ-VXLYETTFSA-N
Compound name
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.00992 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01720 177.5
[M+Na]+ 440.99914 190.8
[M-H]- 417.00264 186.0
[M+NH4]+ 436.04374 190.0
[M+K]+ 456.97308 175.7
[M+H-H2O]+ 401.00718 175.3
[M+HCOO]- 463.00812 192.7
[M+CH3COO]- 477.02377 189.9
[M+Na-2H]- 438.98459 179.8
[M]+ 418.00937 199.0
[M]- 418.01047 199.0
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.