CID 707890

Nsc668502

Structural Information

Molecular Formula
C16H14N4OS
SMILES
CC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=CC=CC=C32)O
InChI
InChI=1S/C16H14N4OS/c1-10-6-8-11(9-7-10)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)
InChIKey
RBMZNGCBFOXSBC-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

310.08884 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 168.5
[M+Na]+ 333.07806 177.6
[M-H]- 309.08156 175.9
[M+NH4]+ 328.12266 184.8
[M+K]+ 349.05200 171.4
[M+H-H2O]+ 293.08610 160.6
[M+HCOO]- 355.08704 190.5
[M+CH3COO]- 369.10269 180.3
[M+Na-2H]- 331.06351 173.3
[M]+ 310.08829 170.7
[M]- 310.08939 170.7
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