CID 15954786

Schembl10507771

Structural Information

Molecular Formula
C18H21Cl2N5O2
SMILES
CCN1N=C(N=N1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)C)Cl
InChI
InChI=1S/C18H21Cl2N5O2/c1-3-25-22-18(21-24-25)13-10-15(19)17(16(20)11-13)26-8-6-4-5-7-14-9-12(2)23-27-14/h9-11H,3-8H2,1-2H3
InChIKey
ZWIMHARQSUHGBI-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(2-ethyltetrazol-5-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

409.10724 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.11452 194.4
[M+Na]+ 432.09646 206.0
[M-H]- 408.09996 198.3
[M+NH4]+ 427.14106 202.2
[M+K]+ 448.07040 199.8
[M+H-H2O]+ 392.10450 182.5
[M+HCOO]- 454.10544 203.7
[M+CH3COO]- 468.12109 203.7
[M+Na-2H]- 430.08191 192.4
[M]+ 409.10669 205.0
[M]- 409.10779 205.0
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

patents stripe