CID 3034179

Usaf k-2602

Structural Information

Molecular Formula
C17H18N2O6S3
SMILES
CC1=CC(NC(=S)N1C2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3S(=O)(=O)O)(C)C
InChI
InChI=1S/C17H18N2O6S3/c1-10-9-17(2,3)18-16(26)19(10)12-7-8-13(27(20,21)22)11-5-4-6-14(15(11)12)28(23,24)25/h4-9H,1-3H3,(H,18,26)(H,20,21,22)(H,23,24,25)
InChIKey
ODRAWDDXGQPCHY-UHFFFAOYSA-N
Compound name
4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)naphthalene-1,5-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 194.9
[M+Na]+ 465.02192 202.5
[M-H]- 441.02542 193.6
[M+NH4]+ 460.06652 202.5
[M+K]+ 480.99586 193.9
[M+H-H2O]+ 425.02996 189.9
[M+HCOO]- 487.03090 191.1
[M+CH3COO]- 501.04655 217.8
[M+Na-2H]- 463.00737 200.3
[M]+ 442.03215 196.0
[M]- 442.03325 196.0
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.