CID 135634733

[(4-{[(e)-(5-bromo-2-hydroxyphenyl)methylidene]amino}-5-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C12H11BrN4O3S
SMILES
CC1=NN=C(N1/N=C/C2=C(C=CC(=C2)Br)O)SCC(=O)O
InChI
InChI=1S/C12H11BrN4O3S/c1-7-15-16-12(21-6-11(19)20)17(7)14-5-8-4-9(13)2-3-10(8)18/h2-5,18H,6H2,1H3,(H,19,20)/b14-5+
InChIKey
YHMOOENJWVSKTR-LHHJGKSTSA-N
Compound name
2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.9735 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.98078 162.6
[M+Na]+ 392.96272 175.5
[M-H]- 368.96622 168.1
[M+NH4]+ 388.00732 176.9
[M+K]+ 408.93666 162.3
[M+H-H2O]+ 352.97076 160.9
[M+HCOO]- 414.97170 177.2
[M+CH3COO]- 428.98735 208.4
[M+Na-2H]- 390.94817 164.9
[M]+ 369.97295 185.1
[M]- 369.97405 185.1
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.