CID 12622910

(1-isothiocyanatobutyl)benzene

Structural Information

Molecular Formula
C11H13NS
SMILES
CCCC(C1=CC=CC=C1)N=C=S
InChI
InChI=1S/C11H13NS/c1-2-6-11(12-9-13)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3
InChIKey
SOAHXJQSCRAWRP-UHFFFAOYSA-N
Compound name
1-isothiocyanatobutylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

191.07687 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.084146 141.3
[M+Na]+ 214.066088 148.1
[M-H]- 190.069594 146.1
[M+NH4]+ 209.110693 161.8
[M+K]+ 230.040028 144.8
[M+H-H2O]+ 174.074130 134.8
[M+HCOO]- 236.075071 161.7
[M+CH3COO]- 250.090721 187.1
[M+Na-2H]- 212.051536 144.7
[M]+ 191.07632142 143.1
[M]- 191.07741858 143.1
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