CID 137935909

Methyl 4-bromo-3-isothiocyanatobenzoate

Structural Information

Molecular Formula
C9H6BrNO2S
SMILES
COC(=O)C1=CC(=C(C=C1)Br)N=C=S
InChI
InChI=1S/C9H6BrNO2S/c1-13-9(12)6-2-3-7(10)8(4-6)11-5-14/h2-4H,1H3
InChIKey
LPWRGVDYJMRDBP-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-isothiocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.93027 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.93755 139.0
[M+Na]+ 293.91949 151.8
[M-H]- 269.92299 147.3
[M+NH4]+ 288.96409 160.3
[M+K]+ 309.89343 139.9
[M+H-H2O]+ 253.92753 138.6
[M+HCOO]- 315.92847 158.4
[M+CH3COO]- 329.94412 195.4
[M+Na-2H]- 291.90494 144.4
[M]+ 270.92972 161.3
[M]- 270.93082 161.3
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.