CID 18988649

135949-98-3

Structural Information

Molecular Formula
C14H21NO2S
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)CS
InChI
InChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)15-12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,15,16)
InChIKey
PYBYEBRVJRDWPB-UHFFFAOYSA-N
Compound name
tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

267.1293 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13658 164.2
[M+Na]+ 290.11852 168.8
[M-H]- 266.12202 167.2
[M+NH4]+ 285.16312 180.9
[M+K]+ 306.09246 166.4
[M+H-H2O]+ 250.12656 157.5
[M+HCOO]- 312.12750 179.9
[M+CH3COO]- 326.14315 198.1
[M+Na-2H]- 288.10397 165.5
[M]+ 267.12875 167.4
[M]- 267.12985 167.4
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