CID 947057

Mls000777367

Structural Information

Molecular Formula
C16H14N4O2S
SMILES
COC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=CC=CC=C32)O
InChI
InChI=1S/C16H14N4O2S/c1-22-11-8-6-10(7-9-11)17-16(23)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,23)
InChIKey
RRCQAXBOKBNIDS-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

4
Patents

326.08374 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09102 171.4
[M+Na]+ 349.07296 180.2
[M-H]- 325.07646 178.8
[M+NH4]+ 344.11756 186.9
[M+K]+ 365.04690 174.6
[M+H-H2O]+ 309.08100 163.3
[M+HCOO]- 371.08194 193.6
[M+CH3COO]- 385.09759 183.0
[M+Na-2H]- 347.05841 176.4
[M]+ 326.08319 174.9
[M]- 326.08429 174.9
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