CID 140506

2-bromo-4-methylphenyl isothiocyanate

Structural Information

Molecular Formula
C8H6BrNS
SMILES
CC1=CC(=C(C=C1)N=C=S)Br
InChI
InChI=1S/C8H6BrNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
InChIKey
DQXSCOWMTPPFCJ-UHFFFAOYSA-N
Compound name
2-bromo-1-isothiocyanato-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

226.94043 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.947706 128.7
[M+Na]+ 249.929648 142.3
[M-H]- 225.933154 137.2
[M+NH4]+ 244.974253 152.1
[M+K]+ 265.903588 130.0
[M+H-H2O]+ 209.937690 128.9
[M+HCOO]- 271.938631 148.9
[M+CH3COO]- 285.954281 189.5
[M+Na-2H]- 247.915096 135.5
[M]+ 226.93988142 149.4
[M]- 226.94097858 149.4
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