CID 39713

Brn 2012123

Structural Information

Molecular Formula
C17H18BrNO3S
SMILES
CC(C)OC1=CC=CC=C1OC(=O)NCSC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H18BrNO3S/c1-12(2)21-15-5-3-4-6-16(15)22-17(20)19-11-23-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKey
DLPPASMTYJSDIU-UHFFFAOYSA-N
Compound name
(2-propan-2-yloxyphenyl) N-[(4-bromophenyl)sulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.01907 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.02635 175.7
[M+Na]+ 418.00829 184.4
[M-H]- 394.01179 184.3
[M+NH4]+ 413.05289 190.9
[M+K]+ 433.98223 172.3
[M+H-H2O]+ 378.01633 173.5
[M+HCOO]- 440.01727 191.4
[M+CH3COO]- 454.03292 215.6
[M+Na-2H]- 415.99374 178.1
[M]+ 395.01852 198.4
[M]- 395.01962 198.4
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.