CID 302477

3848-19-9

Structural Information

Molecular Formula
C12H18N2O3S2
SMILES
C1=CC=C(C=C1)CCCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C12H18N2O3S2/c13-12(10-18-19(15,16)17)14-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,13,14)(H,15,16,17)
InChIKey
MSWDUHUZYKKEJO-UHFFFAOYSA-N
Compound name
4-[(1-amino-2-sulfosulfanylethylidene)amino]butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0759 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08318 166.8
[M+Na]+ 325.06512 171.4
[M-H]- 301.06862 168.4
[M+NH4]+ 320.10972 180.9
[M+K]+ 341.03906 165.7
[M+H-H2O]+ 285.07316 159.3
[M+HCOO]- 347.07410 178.9
[M+CH3COO]- 361.08975 202.0
[M+Na-2H]- 323.05057 168.3
[M]+ 302.07535 168.6
[M]- 302.07645 168.6
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.