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

363
Patents

212.92477 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.932046 124.8
[M+Na]+ 235.913988 138.1
[M-H]- 211.917494 133.2
[M+NH4]+ 230.958593 148.5
[M+K]+ 251.887928 126.0
[M+H-H2O]+ 195.922030 125.2
[M+HCOO]- 257.922971 145.4
[M+CH3COO]- 271.938621 185.7
[M+Na-2H]- 233.899436 132.8
[M]+ 212.92422142 144.8
[M]- 212.92531858 144.8
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