CID 16838

Butylcaptax

Structural Information

Molecular Formula
C11H13NS2
SMILES
CCCCSC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H13NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3
InChIKey
PXSCUDKGNNWGBZ-UHFFFAOYSA-N
Compound name
2-butylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

80
Patents

223.04893 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.05621 143.8
[M+Na]+ 246.03815 155.1
[M-H]- 222.04165 147.7
[M+NH4]+ 241.08275 165.3
[M+K]+ 262.01209 150.0
[M+H-H2O]+ 206.04619 138.5
[M+HCOO]- 268.04713 158.1
[M+CH3COO]- 282.06278 157.4
[M+Na-2H]- 244.02360 146.4
[M]+ 223.04838 149.9
[M]- 223.04948 149.9
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