CID 3000994

Nsc657676

Structural Information

Molecular Formula
C17H12Cl2N4OS
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N=NC(=S)N)O)NC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H12Cl2N4OS/c18-9-5-6-13(12(19)7-9)21-14-8-15(24)16(22-23-17(20)25)11-4-2-1-3-10(11)14/h1-8,21,24H,(H2,20,25)
InChIKey
IHEGDXDRNFXKNE-UHFFFAOYSA-N
Compound name
[4-(2,4-dichloroanilino)-2-hydroxynaphthalen-1-yl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0109 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.01818 185.9
[M+Na]+ 413.00012 195.5
[M-H]- 389.00362 194.1
[M+NH4]+ 408.04472 200.0
[M+K]+ 428.97406 187.7
[M+H-H2O]+ 373.00816 179.7
[M+HCOO]- 435.00910 198.7
[M+CH3COO]- 449.02475 196.2
[M+Na-2H]- 410.98557 189.1
[M]+ 390.01035 190.5
[M]- 390.01145 190.5
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

No patent data available for this compound.