CID 522642

32265-82-0

Structural Information

Molecular Formula
C9H8BrNS
SMILES
CC1=CC(=CC(=C1N=C=S)C)Br
InChI
InChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChIKey
CAANWLMQHPUROR-UHFFFAOYSA-N
Compound name
5-bromo-2-isothiocyanato-1,3-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

240.95609 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.96337 132.5
[M+Na]+ 263.94531 146.5
[M-H]- 239.94881 141.1
[M+NH4]+ 258.98991 155.5
[M+K]+ 279.91925 133.8
[M+H-H2O]+ 223.95335 132.6
[M+HCOO]- 285.95429 152.3
[M+CH3COO]- 299.96994 193.4
[M+Na-2H]- 261.93076 138.2
[M]+ 240.95554 153.8
[M]- 240.95664 153.8
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

patents stripe