CID 52749

73928-09-3

Structural Information

Molecular Formula
C8H12N2O4S2
SMILES
C(C(C(C(C(CN=C=S)O)O)O)O)N=C=S
InChI
InChI=1S/C8H12N2O4S2/c11-5(1-9-3-15)7(13)8(14)6(12)2-10-4-16/h5-8,11-14H,1-2H2
InChIKey
MNRZTQOTQUQUBW-UHFFFAOYSA-N
Compound name
1,6-diisothiocyanatohexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.02383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.031106 156.8
[M+Na]+ 287.013048 159.1
[M-H]- 263.016554 152.7
[M+NH4]+ 282.057653 170.6
[M+K]+ 302.986988 154.6
[M+H-H2O]+ 247.021090 150.0
[M+HCOO]- 309.022031 164.3
[M+CH3COO]- 323.037681 193.5
[M+Na-2H]- 284.998496 153.5
[M]+ 264.02328142 155.8
[M]- 264.02437858 155.8
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.