CID 74953522

852246-55-0

Structural Information

Molecular Formula
C16H16N2O3S2
SMILES
CCCS(=O)(=O)ON=C1C(=C(C#N)C2=CC=CC=C2C)C=CS1
InChI
InChI=1S/C16H16N2O3S2/c1-3-10-23(19,20)21-18-16-14(8-9-22-16)15(11-17)13-7-5-4-6-12(13)2/h4-9H,3,10H2,1-2H3
InChIKey
PYKXYIPEUCVBIB-UHFFFAOYSA-N
Compound name
[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

242
Patents

348.06024 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06752 196.4
[M+Na]+ 371.04946 206.2
[M-H]- 347.05296 203.7
[M+NH4]+ 366.09406 210.9
[M+K]+ 387.02340 200.6
[M+H-H2O]+ 331.05750 183.1
[M+HCOO]- 393.05844 206.6
[M+CH3COO]- 407.07409 219.0
[M+Na-2H]- 369.03491 194.2
[M]+ 348.05969 195.3
[M]- 348.06079 195.3
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

patents stripe