CID 118886

35888-63-2

Structural Information

Molecular Formula
C11H7NO6S3
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)N=C=S)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C11H7NO6S3/c13-20(14,15)10-3-1-2-8-9(10)4-7(12-6-19)5-11(8)21(16,17)18/h1-5H,(H,13,14,15)(H,16,17,18)
InChIKey
VBNBCMZEYBETOG-UHFFFAOYSA-N
Compound name
3-isothiocyanatonaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

344.94354 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.95082 173.5
[M+Na]+ 367.93276 181.9
[M-H]- 343.93626 174.9
[M+NH4]+ 362.97736 186.2
[M+K]+ 383.90670 173.9
[M+H-H2O]+ 327.94080 167.7
[M+HCOO]- 389.94174 178.7
[M+CH3COO]- 403.95739 202.8
[M+Na-2H]- 365.91821 180.1
[M]+ 344.94299 176.4
[M]- 344.94409 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe