CID 139594440

2-[3-(1,3-dihydrobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-methylpropanoic acid

Structural Information

Molecular Formula
C21H27N3O3
SMILES
CCC(C)(C)C1=CC(=C(C(=C1)N2NC3=CC=CC=C3N2)O)C(C)(C)C(=O)O
InChI
InChI=1S/C21H27N3O3/c1-6-20(2,3)13-11-14(21(4,5)19(26)27)18(25)17(12-13)24-22-15-9-7-8-10-16(15)23-24/h7-12,22-23,25H,6H2,1-5H3,(H,26,27)
InChIKey
BWFUTAJSXRMRJV-UHFFFAOYSA-N
Compound name
2-[3-(1,3-dihydrobenzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.20523 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.212506 194.2
[M+Na]+ 392.194448 199.9
[M-H]- 368.197954 192.9
[M+NH4]+ 387.239053 202.7
[M+K]+ 408.168388 193.7
[M+H-H2O]+ 352.202490 186.9
[M+HCOO]- 414.203431 201.6
[M+CH3COO]- 428.219081 211.5
[M+Na-2H]- 390.179896 194.6
[M]+ 369.20468142 191.6
[M]- 369.20577858 191.6
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.