CID 493424

Bdbm50115583

Structural Information

Molecular Formula
C20H17N5O3
SMILES
COC1=CC=C(C=C1)CN2C(=NN=N2)C(=O)CC(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C20H17N5O3/c1-28-14-8-6-13(7-9-14)12-25-20(22-23-24-25)19(27)10-18(26)16-11-21-17-5-3-2-4-15(16)17/h2-9,11,21H,10,12H2,1H3
InChIKey
YHZNRVXGAJLZGP-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-yl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

375.13315 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14043 186.5
[M+Na]+ 398.12237 195.1
[M-H]- 374.12587 190.9
[M+NH4]+ 393.16697 194.8
[M+K]+ 414.09631 189.1
[M+H-H2O]+ 358.13041 175.3
[M+HCOO]- 420.13135 203.4
[M+CH3COO]- 434.14700 195.5
[M+Na-2H]- 396.10782 187.0
[M]+ 375.13260 190.1
[M]- 375.13370 190.1
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.