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
2
Annotation Hits

0
References

38
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 173.7
[M+Na]+ 334.12362 180.6
[M-H]- 310.12712 181.8
[M+NH4]+ 329.16822 189.5
[M+K]+ 350.09756 175.8
[M+H-H2O]+ 294.13166 165.5
[M+HCOO]- 356.13260 192.2
[M+CH3COO]- 370.14825 212.9
[M+Na-2H]- 332.10907 172.8
[M]+ 311.13385 177.7
[M]- 311.13495 177.7
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