CID 13272147

80058-93-1

Structural Information

Molecular Formula
C19H21NOS
SMILES
CC(C)C1=CC(=CC(=C1N=C=S)C(C)C)OC2=CC=CC=C2
InChI
InChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3
InChIKey
ZZNJNNXQRSAGSP-UHFFFAOYSA-N
Compound name
2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

311.1344 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14168 174.6
[M+Na]+ 334.12362 188.2
[M+NH4]+ 329.16822 183.2
[M+K]+ 350.09756 177.9
[M-H]- 310.12712 180.2
[M+Na-2H]- 332.10907 182.7
[M]+ 311.13385 178.7
[M]- 311.13495 178.7
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