CID 3795365

735322-63-1

Structural Information

Molecular Formula
C16H16BrClN2O2S
SMILES
C1CC(OC1)CN(C2=NC(=CS2)C3=CC=C(C=C3)Br)C(=O)CCl
InChI
InChI=1S/C16H16BrClN2O2S/c17-12-5-3-11(4-6-12)14-10-23-16(19-14)20(15(21)8-18)9-13-2-1-7-22-13/h3-6,10,13H,1-2,7-9H2
InChIKey
LOHOLQFZOCSRTC-UHFFFAOYSA-N
Compound name
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.98044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.98772 185.0
[M+Na]+ 436.96966 196.0
[M-H]- 412.97316 198.2
[M+NH4]+ 432.01426 202.3
[M+K]+ 452.94360 185.1
[M+H-H2O]+ 396.97770 184.8
[M+HCOO]- 458.97864 196.8
[M+CH3COO]- 472.99429 198.1
[M+Na-2H]- 434.95511 184.0
[M]+ 413.97989 208.0
[M]- 413.98099 208.0
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.