CID 3005083

Nsc670961

Structural Information

Molecular Formula
C15H13N5OS
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)NCC3=CC=CC=N3
InChI
InChI=1S/C15H13N5OS/c21-14-13(11-6-1-2-7-12(11)18-14)19-20-15(22)17-9-10-5-3-4-8-16-10/h1-8,18,21H,9H2,(H,17,22)
InChIKey
FUTJYDAPPGEYIK-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(pyridin-2-ylmethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.08408 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09136 166.7
[M+Na]+ 334.07330 175.5
[M-H]- 310.07680 172.7
[M+NH4]+ 329.11790 181.4
[M+K]+ 350.04724 169.3
[M+H-H2O]+ 294.08134 158.1
[M+HCOO]- 356.08228 187.9
[M+CH3COO]- 370.09793 178.0
[M+Na-2H]- 332.05875 172.9
[M]+ 311.08353 168.7
[M]- 311.08463 168.7
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.