CID 218738

Brn 1687987

Structural Information

Molecular Formula
C10H15ClN2O4S2
SMILES
C1=CC(=C(N=C1)OCCCNCCSS(=O)(=O)O)Cl
InChI
InChI=1S/C10H15ClN2O4S2/c11-9-3-1-5-13-10(9)17-7-2-4-12-6-8-18-19(14,15)16/h1,3,5,12H,2,4,6-8H2,(H,14,15,16)
InChIKey
QRMNMQPMRJCVMQ-UHFFFAOYSA-N
Compound name
3-chloro-2-[3-(2-sulfosulfanylethylamino)propoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.01617 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.02345 165.6
[M+Na]+ 349.00539 172.5
[M-H]- 325.00889 166.0
[M+NH4]+ 344.04999 178.7
[M+K]+ 364.97933 166.1
[M+H-H2O]+ 309.01343 159.6
[M+HCOO]- 371.01437 172.2
[M+CH3COO]- 385.03002 199.5
[M+Na-2H]- 346.99084 168.4
[M]+ 326.01562 172.0
[M]- 326.01672 172.0
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.