CID 493425

Bdbm50115577

Structural Information

Molecular Formula
C20H16ClN5O3
SMILES
COC1=CC=C(C=C1)CN2C(=NN=N2)C(=O)CC(=O)C3=CNC4=C3C=C(C=C4)Cl
InChI
InChI=1S/C20H16ClN5O3/c1-29-14-5-2-12(3-6-14)11-26-20(23-24-25-26)19(28)9-18(27)16-10-22-17-7-4-13(21)8-15(16)17/h2-8,10,22H,9,11H2,1H3
InChIKey
OPGWRKGCVPXGON-UHFFFAOYSA-N
Compound name
1-(5-chloro-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

1
References

0
Patents

409.09418 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.10146 192.8
[M+Na]+ 432.08340 202.9
[M-H]- 408.08690 197.3
[M+NH4]+ 427.12800 200.8
[M+K]+ 448.05734 195.7
[M+H-H2O]+ 392.09144 181.7
[M+HCOO]- 454.09238 204.9
[M+CH3COO]- 468.10803 201.7
[M+Na-2H]- 430.06885 192.0
[M]+ 409.09363 198.9
[M]- 409.09473 198.9
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.