CID 38774

1,3-dithiolane, 2-methyl-2-(p-nitrophenyl)-

Structural Information

Molecular Formula
C10H11NO2S2
SMILES
CC1(SCCS1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO2S2/c1-10(14-6-7-15-10)8-2-4-9(5-3-8)11(12)13/h2-5H,6-7H2,1H3
InChIKey
KBQHFQPJKLVEMY-UHFFFAOYSA-N
Compound name
2-methyl-2-(4-nitrophenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

241.02312 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.03040 149.4
[M+Na]+ 264.01234 156.1
[M-H]- 240.01584 155.7
[M+NH4]+ 259.05694 170.1
[M+K]+ 279.98628 148.2
[M+H-H2O]+ 224.02038 148.5
[M+HCOO]- 286.02132 163.2
[M+CH3COO]- 300.03697 181.5
[M+Na-2H]- 261.99779 152.4
[M]+ 241.02257 147.1
[M]- 241.02367 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe