CID 86087427

2-heptyl-4,5-dimethylthiazole

Structural Information

Molecular Formula
C12H21NS
SMILES
CCCCCCCC1=NC(=C(S1)C)C
InChI
InChI=1S/C12H21NS/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3
InChIKey
PSZGSWWQPRJONL-UHFFFAOYSA-N
Compound name
2-heptyl-4,5-dimethyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

211.13947 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.14675 149.1
[M+Na]+ 234.12869 157.6
[M-H]- 210.13219 151.6
[M+NH4]+ 229.17329 169.9
[M+K]+ 250.10263 154.4
[M+H-H2O]+ 194.13673 143.0
[M+HCOO]- 256.13767 166.9
[M+CH3COO]- 270.15332 189.3
[M+Na-2H]- 232.11414 148.5
[M]+ 211.13892 154.5
[M]- 211.14002 154.5
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

patents stripe