CID 3034976

Usaf k-1566

Structural Information

Molecular Formula
C17H18N2O6S3
SMILES
CC1=CC(NC(=S)N1C2=CC=CC3=C2C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)(C)C
InChI
InChI=1S/C17H18N2O6S3/c1-10-9-17(2,3)18-16(26)19(10)14-6-4-5-12-13(14)7-11(27(20,21)22)8-15(12)28(23,24)25/h4-9H,1-3H3,(H,18,26)(H,20,21,22)(H,23,24,25)
InChIKey
GUKHLJSDICJZJD-UHFFFAOYSA-N
Compound name
5-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.0327 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03998 197.1
[M+Na]+ 465.02192 206.4
[M+NH4]+ 460.06652 202.1
[M+K]+ 480.99586 196.8
[M-H]- 441.02542 195.8
[M+Na-2H]- 463.00737 200.9
[M]+ 442.03215 199.4
[M]- 442.03325 199.4
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.