CID 16076175

[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]-(4-hydroxyphenyl)methanone

Structural Information

Molecular Formula
C16H13N7O2
SMILES
C1=CC=C2C(=C1)N=NN2CCC3=NN(N=N3)C(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C16H13N7O2/c24-12-7-5-11(6-8-12)16(25)23-19-15(18-21-23)9-10-22-14-4-2-1-3-13(14)17-20-22/h1-8,24H,9-10H2
InChIKey
NDDKZYFLICGRRN-UHFFFAOYSA-N
Compound name
[5-[2-(benzotriazol-1-yl)ethyl]tetrazol-2-yl]-(4-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.11307 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12035 176.2
[M+Na]+ 358.10229 187.1
[M-H]- 334.10579 178.6
[M+NH4]+ 353.14689 183.8
[M+K]+ 374.07623 180.5
[M+H-H2O]+ 318.11033 164.4
[M+HCOO]- 380.11127 192.2
[M+CH3COO]- 394.12692 185.6
[M+Na-2H]- 356.08774 179.2
[M]+ 335.11252 179.2
[M]- 335.11362 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.