CID 18690573

Naphthalenedisulfonic acid, bis(2-methylpropyl)-, disodium salt

Structural Information

Molecular Formula
C18H24O6S2
SMILES
CC(C)CC1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)S(=O)(=O)O)CC(C)C
InChI
InChI=1S/C18H24O6S2/c1-11(2)9-15-13-7-5-6-8-14(13)17(25(19,20)21)18(26(22,23)24)16(15)10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,20,21)(H,22,23,24)
InChIKey
BWPNUVAARQQPSZ-UHFFFAOYSA-N
Compound name
3,4-bis(2-methylpropyl)naphthalene-1,2-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

400.10144 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10872 187.1
[M+Na]+ 423.09066 193.1
[M-H]- 399.09416 187.9
[M+NH4]+ 418.13526 198.2
[M+K]+ 439.06460 188.2
[M+H-H2O]+ 383.09870 181.5
[M+HCOO]- 445.09964 191.2
[M+CH3COO]- 459.11529 215.9
[M+Na-2H]- 421.07611 188.2
[M]+ 400.10089 193.3
[M]- 400.10199 193.3
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