CID 87977

4-bromo-1-isothiocyanato-2-methylbenzene

Structural Information

Molecular Formula
C8H6BrNS
SMILES
CC1=C(C=CC(=C1)Br)N=C=S
InChI
InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKey
YASXCQRGYJGIKD-UHFFFAOYSA-N
Compound name
4-bromo-1-isothiocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

226.94043 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.947706 128.7
[M+Na]+ 249.929648 142.3
[M-H]- 225.933154 137.2
[M+NH4]+ 244.974253 152.1
[M+K]+ 265.903588 130.0
[M+H-H2O]+ 209.937690 128.9
[M+HCOO]- 271.938631 148.9
[M+CH3COO]- 285.954281 189.5
[M+Na-2H]- 247.915096 135.5
[M]+ 226.93988142 149.4
[M]- 226.94097858 149.4
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