CID 55518

Carbamic acid, ((cyclohexyloxy)thio)methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C18H25NO4S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NCSOC3CCCCC3)C
InChI
InChI=1S/C18H25NO4S/c1-18(2)11-13-7-6-10-15(16(13)22-18)21-17(20)19-12-24-23-14-8-4-3-5-9-14/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,19,20)
InChIKey
DAJZETYABFKFBX-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(cyclohexyloxysulfanylmethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

351.15042 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15770 181.4
[M+Na]+ 374.13964 185.5
[M-H]- 350.14314 188.2
[M+NH4]+ 369.18424 197.9
[M+K]+ 390.11358 183.8
[M+H-H2O]+ 334.14768 175.1
[M+HCOO]- 396.14862 194.5
[M+CH3COO]- 410.16427 210.4
[M+Na-2H]- 372.12509 182.4
[M]+ 351.14987 183.6
[M]- 351.15097 183.6
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