CID 516135

Chembl109398

Structural Information

Molecular Formula
C17H21N5O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CO)C)C3=NN(N=N3)C
InChI
InChI=1S/C17H21N5O3/c1-11-7-13(17-18-21-22(3)19-17)8-12(2)16(11)24-6-4-5-15-9-14(10-23)20-25-15/h7-9,23H,4-6,10H2,1-3H3
InChIKey
PSINSHFNSBFORR-UHFFFAOYSA-N
Compound name
[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2-oxazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.16443 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17171 180.5
[M+Na]+ 366.15365 191.5
[M-H]- 342.15715 185.0
[M+NH4]+ 361.19825 189.1
[M+K]+ 382.12759 187.4
[M+H-H2O]+ 326.16169 170.0
[M+HCOO]- 388.16263 199.4
[M+CH3COO]- 402.17828 191.2
[M+Na-2H]- 364.13910 180.4
[M]+ 343.16388 188.2
[M]- 343.16498 188.2
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.