CID 302465

90379-16-1

Structural Information

Molecular Formula
C9H12N2O3S2
SMILES
C1=CC=C(C=C1)CN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C9H12N2O3S2/c10-9(7-15-16(12,13)14)11-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)(H,12,13,14)
InChIKey
UWQJNAOSAJDORY-UHFFFAOYSA-N
Compound name
[(1-amino-2-sulfosulfanylethylidene)amino]methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.02893 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03621 154.5
[M+Na]+ 283.01815 160.4
[M-H]- 259.02165 156.7
[M+NH4]+ 278.06275 170.3
[M+K]+ 298.99209 155.4
[M+H-H2O]+ 243.02619 147.5
[M+HCOO]- 305.02713 167.5
[M+CH3COO]- 319.04278 193.2
[M+Na-2H]- 281.00360 157.2
[M]+ 260.02838 155.3
[M]- 260.02948 155.3
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.