CID 135426762

Nsc716767

Structural Information

Molecular Formula
C15H10N6O5S
SMILES
C1=CC(=CC=C1NC(=S)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C15H10N6O5S/c22-14-13(11-7-10(21(25)26)5-6-12(11)17-14)18-19-15(27)16-8-1-3-9(4-2-8)20(23)24/h1-7,17,22H,(H,16,27)
InChIKey
MECOSHDPJQGRRM-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

386.04333 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05061 177.5
[M+Na]+ 409.03255 181.0
[M-H]- 385.03605 184.0
[M+NH4]+ 404.07715 186.9
[M+K]+ 425.00649 168.1
[M+H-H2O]+ 369.04059 176.8
[M+HCOO]- 431.04153 199.6
[M+CH3COO]- 445.05718 209.8
[M+Na-2H]- 407.01800 187.4
[M]+ 386.04278 174.4
[M]- 386.04388 174.4
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