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]+ 255.97901 138.3
[M+Na]+ 277.96095 150.3
[M-H]- 253.96445 146.1
[M+NH4]+ 273.00555 160.3
[M+K]+ 293.93489 137.4
[M+H-H2O]+ 237.96899 138.0
[M+HCOO]- 299.96993 157.9
[M+CH3COO]- 313.98558 194.1
[M+Na-2H]- 275.94640 144.7
[M]+ 254.97118 159.3
[M]- 254.97228 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.