CID 57240436

2-heptylbenzothiazole

Structural Information

Molecular Formula
C14H19NS
SMILES
CCCCCCCC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3
InChIKey
SJZWEHXSUIPACF-UHFFFAOYSA-N
Compound name
2-heptyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

233.12383 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.13111 152.5
[M+Na]+ 256.11305 162.0
[M-H]- 232.11655 156.0
[M+NH4]+ 251.15765 173.3
[M+K]+ 272.08699 157.3
[M+H-H2O]+ 216.12109 146.1
[M+HCOO]- 278.12203 171.4
[M+CH3COO]- 292.13768 191.1
[M+Na-2H]- 254.09850 155.7
[M]+ 233.12328 158.6
[M]- 233.12438 158.6
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