CID 3003794

G3gz237put

Structural Information

Molecular Formula
C16H12Cl2N4O2S
SMILES
COC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3Cl)Cl)O
InChI
InChI=1S/C16H12Cl2N4O2S/c1-24-10-4-2-9(3-5-10)19-16(25)22-21-14-11-6-8(17)7-12(18)13(11)20-15(14)23/h2-7,20,23H,1H3,(H,19,25)
InChIKey
OJWGVIBWNCMAEK-UHFFFAOYSA-N
Compound name
1-[(5,7-dichloro-2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

394.0058 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.01308 187.3
[M+Na]+ 416.99502 198.5
[M-H]- 392.99852 194.5
[M+NH4]+ 412.03962 202.0
[M+K]+ 432.96896 190.9
[M+H-H2O]+ 377.00306 181.3
[M+HCOO]- 439.00400 199.7
[M+CH3COO]- 453.01965 198.1
[M+Na-2H]- 414.98047 189.4
[M]+ 394.00525 195.0
[M]- 394.00635 195.0
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

patents stripe