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]+ 192.08415 141.3
[M+Na]+ 214.06609 148.1
[M-H]- 190.06959 146.1
[M+NH4]+ 209.11069 161.8
[M+K]+ 230.04003 144.8
[M+H-H2O]+ 174.07413 134.8
[M+HCOO]- 236.07507 161.7
[M+CH3COO]- 250.09072 187.1
[M+Na-2H]- 212.05154 144.7
[M]+ 191.07632 143.1
[M]- 191.07742 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