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]+ 239.157656 154.8
[M+Na]+ 261.139598 161.4
[M-H]- 237.143104 157.4
[M+NH4]+ 256.184203 174.9
[M+K]+ 277.113538 157.5
[M+H-H2O]+ 221.147640 148.3
[M+HCOO]- 283.148581 170.5
[M+CH3COO]- 297.164231 194.9
[M+Na-2H]- 259.125046 155.7
[M]+ 238.14983142 155.9
[M]- 238.15092858 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