CID 2735579

246166-33-6

Structural Information

Molecular Formula
C10H10BrNS
SMILES
CC(C)C1=CC(=C(C=C1)N=C=S)Br
InChI
InChI=1S/C10H10BrNS/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3
InChIKey
HEMKZBSGCAZNJG-UHFFFAOYSA-N
Compound name
2-bromo-1-isothiocyanato-4-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

254.97173 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.979006 138.4
[M+Na]+ 277.960948 150.8
[M-H]- 253.964454 146.6
[M+NH4]+ 273.005553 160.5
[M+K]+ 293.934888 138.4
[M+H-H2O]+ 237.968990 138.2
[M+HCOO]- 299.969931 156.9
[M+CH3COO]- 313.985581 195.9
[M+Na-2H]- 275.946396 143.1
[M]+ 254.97118142 159.1
[M]- 254.97227858 159.1
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