CID 10244107

Benzene, 1-(3-bromopropyl)-4-isothiocyanato-

Structural Information

Molecular Formula
C10H10BrNS
SMILES
C1=CC(=CC=C1CCCBr)N=C=S
InChI
InChI=1S/C10H10BrNS/c11-7-1-2-9-3-5-10(6-4-9)12-8-13/h3-6H,1-2,7H2
InChIKey
VTXXROOJVHFHMX-UHFFFAOYSA-N
Compound name
1-(3-bromopropyl)-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.97173 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.979006 138.3
[M+Na]+ 277.960948 150.3
[M-H]- 253.964454 146.1
[M+NH4]+ 273.005553 160.3
[M+K]+ 293.934888 137.4
[M+H-H2O]+ 237.968990 138.0
[M+HCOO]- 299.969931 157.9
[M+CH3COO]- 313.985581 194.1
[M+Na-2H]- 275.946396 144.7
[M]+ 254.97118142 159.3
[M]- 254.97227858 159.3
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.