CID 26642

Stauffer r-11114

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₆S

SMILES

CCCCSC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)CC

InChI

InChI=1S/C15H20N2O6S/c1-4-6-7-24-15(18)23-14-12(10(3)5-2)8-11(16(19)20)9-13(14)17(21)22/h8-10H,4-7H2,1-3H3

InChIKey

CZWKWVSHPUKOAT-UHFFFAOYSA-N

Compound name

(2-butan-2-yl-4,6-dinitrophenyl) butylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 356.10422 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.111496	184.0
[M+Na]+	379.093438	187.1
[M-H]-	355.096944	186.8
[M+NH4]+	374.138043	204.1
[M+K]+	395.067378	176.4
[M+H-H2O]+	339.101480	185.1
[M+HCOO]-	401.102421	212.7
[M+CH3COO]-	415.118071	202.8
[M+Na-2H]-	377.078886	184.9
[M]+	356.10367142	185.5
[M]-	356.10476858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe