CID 3059969

77528-95-1

Structural Information

Molecular Formula
C13H22N2S
SMILES
CCCCC1=NC2=C(S1)CCC(C2)CNC
InChI
InChI=1S/C13H22N2S/c1-3-4-5-13-15-11-8-10(9-14-2)6-7-12(11)16-13/h10,14H,3-9H2,1-2H3
InChIKey
UKIGHVSLNMIODZ-UHFFFAOYSA-N
Compound name
1-(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

238.15038 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.15766 154.8
[M+Na]+ 261.13960 161.4
[M-H]- 237.14310 157.4
[M+NH4]+ 256.18420 174.9
[M+K]+ 277.11354 157.5
[M+H-H2O]+ 221.14764 148.3
[M+HCOO]- 283.14858 170.5
[M+CH3COO]- 297.16423 194.9
[M+Na-2H]- 259.12505 155.7
[M]+ 238.14983 155.9
[M]- 238.15093 155.9
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