CID 44116

2-isopropylamino-1-(3,4,5-trichloro-2-thienyl)ethanol

Structural Information

Molecular Formula
C9H12Cl3NOS
SMILES
CC(C)NCC(C1=C(C(=C(S1)Cl)Cl)Cl)O
InChI
InChI=1S/C9H12Cl3NOS/c1-4(2)13-3-5(14)8-6(10)7(11)9(12)15-8/h4-5,13-14H,3H2,1-2H3
InChIKey
PXPQLIZHBGJUCZ-UHFFFAOYSA-N
Compound name
2-(propan-2-ylamino)-1-(3,4,5-trichlorothiophen-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.97052 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.97780 159.0
[M+Na]+ 309.95974 167.8
[M-H]- 285.96324 160.7
[M+NH4]+ 305.00434 177.8
[M+K]+ 325.93368 161.6
[M+H-H2O]+ 269.96778 156.8
[M+HCOO]- 331.96872 161.6
[M+CH3COO]- 345.98437 198.1
[M+Na-2H]- 307.94519 155.3
[M]+ 286.96997 163.0
[M]- 286.97107 163.0
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

No patent data available for this compound.