CID 9571332

Nsc644323

Structural Information

Molecular Formula
C16H20N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ON/N=C\2/C3CCCCC3C4C2O4
InChI
InChI=1S/C16H20N2O4S/c1-10-6-8-11(9-7-10)23(19,20)22-18-17-14-12-4-2-3-5-13(12)15-16(14)21-15/h6-9,12-13,15-16,18H,2-5H2,1H3/b17-14-
InChIKey
AVTXTHBQNZOKPF-VKAVYKQESA-N
Compound name
[(2Z)-2-(1a,1b,2,3,4,5,5a,6a-octahydroindeno[1,2-b]oxiren-6-ylidene)hydrazinyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.11438 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12166 169.1
[M+Na]+ 359.10360 177.2
[M-H]- 335.10710 179.0
[M+NH4]+ 354.14820 181.1
[M+K]+ 375.07754 174.0
[M+H-H2O]+ 319.11164 163.5
[M+HCOO]- 381.11258 184.6
[M+CH3COO]- 395.12823 214.6
[M+Na-2H]- 357.08905 174.6
[M]+ 336.11383 174.5
[M]- 336.11493 174.5
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.