CID 3043021

Brn 1311556

Structural Information

Molecular Formula
C9H13Cl2NOS
SMILES
CC(C)NCC(C1=C(C(=CS1)Cl)Cl)O
InChI
InChI=1S/C9H13Cl2NOS/c1-5(2)12-3-7(13)9-8(11)6(10)4-14-9/h4-5,7,12-13H,3H2,1-2H3
InChIKey
MLEZXTNJVCIXAW-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorothiophen-2-yl)-2-(propan-2-ylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.00949 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01677 153.5
[M+Na]+ 275.99871 161.7
[M-H]- 252.00221 155.9
[M+NH4]+ 271.04331 173.5
[M+K]+ 291.97265 156.3
[M+H-H2O]+ 236.00675 150.2
[M+HCOO]- 298.00769 161.4
[M+CH3COO]- 312.02334 191.8
[M+Na-2H]- 273.98416 151.2
[M]+ 253.00894 157.3
[M]- 253.01004 157.3
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

No patent data available for this compound.