CID 3076394

(rs)-3-(2-dimethylaminopropyl)-2-imino-6-trifluoromethoxybenzothiazoline dihydrochloride

Structural Information

Molecular Formula
C13H16F3N3OS
SMILES
CC(CN1C2=C(C=C(C=C2)OC(F)(F)F)SC1=N)N(C)C
InChI
InChI=1S/C13H16F3N3OS/c1-8(18(2)3)7-19-10-5-4-9(20-13(14,15)16)6-11(10)21-12(19)17/h4-6,8,17H,7H2,1-3H3
InChIKey
NPGGMUCGRZXNAH-UHFFFAOYSA-N
Compound name
1-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

319.09662 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10390 167.3
[M+Na]+ 342.08584 177.0
[M-H]- 318.08934 168.9
[M+NH4]+ 337.13044 184.5
[M+K]+ 358.05978 173.3
[M+H-H2O]+ 302.09388 158.0
[M+HCOO]- 364.09482 183.1
[M+CH3COO]- 378.11047 213.3
[M+Na-2H]- 340.07129 168.6
[M]+ 319.09607 169.7
[M]- 319.09717 169.7
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