CID 135491443

Chembl229141

Structural Information

Molecular Formula
C16H13N5O3S
SMILES
CC1=CC=C(C=C1)NC(=S)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H13N5O3S/c1-9-2-4-10(5-3-9)17-16(25)20-19-14-12-8-11(21(23)24)6-7-13(12)18-15(14)22/h2-8,18,22H,1H3,(H,17,25)
InChIKey
DMBPLVMTAZXJDQ-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.0739 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.08118 174.8
[M+Na]+ 378.06312 181.6
[M-H]- 354.06662 182.1
[M+NH4]+ 373.10772 187.8
[M+K]+ 394.03706 171.9
[M+H-H2O]+ 338.07116 170.8
[M+HCOO]- 400.07210 197.2
[M+CH3COO]- 414.08775 211.5
[M+Na-2H]- 376.04857 181.6
[M]+ 355.07335 175.1
[M]- 355.07445 175.1
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.