CID 15954771

Schembl9436403

Structural Information

Molecular Formula
C22H20Cl2N2O2S
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NC4=CC=CC=C4S3)Cl
InChI
InChI=1S/C22H20Cl2N2O2S/c1-14-11-16(28-26-14)7-3-2-6-10-27-21-17(23)12-15(13-18(21)24)22-25-19-8-4-5-9-20(19)29-22/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKey
BPVUTWSQDDUXNM-UHFFFAOYSA-N
Compound name
5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

446.06226 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06954 206.2
[M+Na]+ 469.05148 218.9
[M-H]- 445.05498 215.8
[M+NH4]+ 464.09608 218.9
[M+K]+ 485.02542 211.9
[M+H-H2O]+ 429.05952 198.7
[M+HCOO]- 491.06046 214.4
[M+CH3COO]- 505.07611 216.7
[M+Na-2H]- 467.03693 203.1
[M]+ 446.06171 219.1
[M]- 446.06281 219.1
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

patents stripe