CID 135461377

Nsc642062

Structural Information

Molecular Formula
C22H23N5O5S
SMILES
CC1=C(C2=CC=CC=C2C(=C1NC(=O)/C(=N\NC(=S)N=N)/C3C(=O)CC(CC3=O)(C)C)O)O
InChI
InChI=1S/C22H23N5O5S/c1-10-16(19(31)12-7-5-4-6-11(12)18(10)30)24-20(32)17(26-27-21(33)25-23)15-13(28)8-22(2,3)9-14(15)29/h4-7,15,23,30-31H,8-9H2,1-3H3,(H,24,32)(H,27,33)/b25-23?,26-17-
InChIKey
YEQAEYXAAMBNPW-UQFSYJPNSA-N
Compound name
(2Z)-N-(1,4-dihydroxy-3-methylnaphthalen-2-yl)-2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-(iminocarbamothioylhydrazinylidene)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.142 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.14928 204.4
[M+Na]+ 492.13122 207.9
[M-H]- 468.13472 210.5
[M+NH4]+ 487.17582 213.9
[M+K]+ 508.10516 204.7
[M+H-H2O]+ 452.13926 196.5
[M+HCOO]- 514.14020 219.4
[M+CH3COO]- 528.15585 250.1
[M+Na-2H]- 490.11667 205.1
[M]+ 469.14145 203.7
[M]- 469.14255 203.7
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.