CID 3039561

Carbamic acid, methyl((4-nitrophenyl)thio)-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester

Structural Information

Molecular Formula
C18H18N2O5S
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SC3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H18N2O5S/c1-18(2)11-12-5-4-6-15(16(12)25-18)24-17(21)19(3)26-14-9-7-13(8-10-14)20(22)23/h4-10H,11H2,1-3H3
InChIKey
AJXRZXHBKCAJLS-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-(4-nitrophenyl)sulfanylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.09363 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10091 185.5
[M+Na]+ 397.08285 190.8
[M-H]- 373.08635 194.9
[M+NH4]+ 392.12745 200.5
[M+K]+ 413.05679 185.8
[M+H-H2O]+ 357.09089 183.0
[M+HCOO]- 419.09183 203.6
[M+CH3COO]- 433.10748 213.0
[M+Na-2H]- 395.06830 189.9
[M]+ 374.09308 189.9
[M]- 374.09418 189.9
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

No patent data available for this compound.