CID 3003989

Nsc611978

Structural Information

Molecular Formula
C11H11BrN2OS
SMILES
CC1(CN(C1=O)C(=S)NC2=CC=CC=C2)Br
InChI
InChI=1S/C11H11BrN2OS/c1-11(12)7-14(9(11)15)10(16)13-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,16)
InChIKey
VDISELNWCVUASW-UHFFFAOYSA-N
Compound name
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.97754 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.98482 140.2
[M+Na]+ 320.96676 149.9
[M-H]- 296.97026 147.9
[M+NH4]+ 316.01136 154.0
[M+K]+ 336.94070 140.8
[M+H-H2O]+ 280.97480 134.7
[M+HCOO]- 342.97574 154.5
[M+CH3COO]- 356.99139 200.5
[M+Na-2H]- 318.95221 145.5
[M]+ 297.97699 166.5
[M]- 297.97809 166.5
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.