CID 122130942

1789700-09-9

Structural Information

Molecular Formula
C7H8BrNOS
SMILES
CS(=N)(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C7H8BrNOS/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,9H,1H3
InChIKey
WJVBEFFLTYIYPW-UHFFFAOYSA-N
Compound name
(3-bromophenyl)-imino-methyl-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

232.951 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.95828 131.2
[M+Na]+ 255.94022 144.0
[M-H]- 231.94372 138.3
[M+NH4]+ 250.98482 153.3
[M+K]+ 271.91416 131.6
[M+H-H2O]+ 215.94826 131.7
[M+HCOO]- 277.94920 149.0
[M+CH3COO]- 291.96485 186.0
[M+Na-2H]- 253.92567 139.1
[M]+ 232.95045 150.3
[M]- 232.95155 150.3
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

patents stripe