CID 7018280

745784-01-4

Structural Information

Molecular Formula
C9H8BrNS
SMILES
C[C@H](C1=CC=C(C=C1)Br)N=C=S
InChI
InChI=1S/C9H8BrNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1
InChIKey
YSTNXBHZXWCFQE-SSDOTTSWSA-N
Compound name
1-bromo-4-[(1R)-1-isothiocyanatoethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.95609 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.96337 134.6
[M+Na]+ 263.94531 146.7
[M-H]- 239.94881 142.7
[M+NH4]+ 258.98991 157.1
[M+K]+ 279.91925 134.5
[M+H-H2O]+ 223.95335 134.5
[M+HCOO]- 285.95429 153.5
[M+CH3COO]- 299.96994 192.0
[M+Na-2H]- 261.93076 140.4
[M]+ 240.95554 154.7
[M]- 240.95664 154.7
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.