CID 16481

3-bromophenyl isothiocyanate

Structural Information

Molecular Formula
C7H4BrNS
SMILES
C1=CC(=CC(=C1)Br)N=C=S
InChI
InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
ZMGMGHNOACSMQN-UHFFFAOYSA-N
Compound name
1-bromo-3-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

344
Patents

212.92477 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.93205 123.5
[M+Na]+ 235.91399 127.6
[M+NH4]+ 230.95859 129.8
[M+K]+ 251.88793 125.3
[M-H]- 211.91749 125.8
[M+Na-2H]- 233.89944 129.1
[M]+ 212.92422 124.0
[M]- 212.92532 124.0
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