CID 3079862

126598-13-8

Structural Information

Molecular Formula
C21H19BrN4O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H19BrN4O5S/c1-29-14-8-12(9-15(30-2)19(14)31-3)20-23-24-21-26(20)25-18(16(32-21)10-17(27)28)11-4-6-13(22)7-5-11/h4-9,16H,10H2,1-3H3,(H,27,28)
InChIKey
QMTCKSSIBUMLCT-UHFFFAOYSA-N
Compound name
2-[6-(4-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.02594 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.03322 205.7
[M+Na]+ 541.01516 210.1
[M+NH4]+ 536.05976 207.2
[M+K]+ 556.98910 210.4
[M-H]- 517.01866 206.8
[M+Na-2H]- 539.00061 207.7
[M]+ 518.02539 205.8
[M]- 518.02649 205.8
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.

Patent stripe

No patent data available for this compound.