CID 129011854

89567-96-4

Structural Information

Molecular Formula
C20H15ClN4O3
SMILES
C1C=CC(=O)C(=C1)C2=NN(N(N2)C(=O)C3=CC=CC=C3O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H15ClN4O3/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27/h2-12,27H,1H2,(H,22,23)
InChIKey
UMXQIUAHECTOBW-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-5-yl]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.08328 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.09056 191.2
[M+Na]+ 417.07250 199.6
[M-H]- 393.07600 196.7
[M+NH4]+ 412.11710 197.4
[M+K]+ 433.04644 191.2
[M+H-H2O]+ 377.08054 179.6
[M+HCOO]- 439.08148 200.7
[M+CH3COO]- 453.09713 199.1
[M+Na-2H]- 415.05795 189.9
[M]+ 394.08273 189.7
[M]- 394.08383 189.7
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.