CID 2346

Benzyl isothiocyanate

Structural Information

Molecular Formula
C8H7NS
SMILES
C1=CC=C(C=C1)CN=C=S
InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
Compound name
isothiocyanatomethylbenzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

421
References

6304
Patents

149.02992 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 127.1
[M+Na]+ 172.01914 135.6
[M-H]- 148.02264 132.5
[M+NH4]+ 167.06374 149.4
[M+K]+ 187.99308 132.6
[M+H-H2O]+ 132.02718 121.2
[M+HCOO]- 194.02812 149.6
[M+CH3COO]- 208.04377 177.3
[M+Na-2H]- 170.00459 133.3
[M]+ 149.02937 128.5
[M]- 149.03047 128.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe