CID 118431

Ibazole methyl ester

Structural Information

Molecular Formula
C18H26N2O4S2
SMILES
CC(C)(CCC1=NC2=C(S1)N=C(S2)CCC(C)(C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H26N2O4S2/c1-17(2,15(21)23-5)9-7-11-19-13-14(25-11)20-12(26-13)8-10-18(3,4)16(22)24-6/h7-10H2,1-6H3
InChIKey
GEXJJXJFZFVTFV-UHFFFAOYSA-N
Compound name
methyl 4-[5-(4-methoxy-3,3-dimethyl-4-oxobutyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1334 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14068 199.5
[M+Na]+ 421.12262 207.4
[M-H]- 397.12612 201.9
[M+NH4]+ 416.16722 214.1
[M+K]+ 437.09656 204.7
[M+H-H2O]+ 381.13066 194.5
[M+HCOO]- 443.13160 207.2
[M+CH3COO]- 457.14725 218.1
[M+Na-2H]- 419.10807 197.2
[M]+ 398.13285 211.4
[M]- 398.13395 211.4
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.