CID 135426761

Nsc-716765

Structural Information

Molecular Formula
C12H11N5O3S
SMILES
C=CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C12H11N5O3S/c1-2-5-13-12(21)16-15-10-8-6-7(17(19)20)3-4-9(8)14-11(10)18/h2-4,6,14,18H,1,5H2,(H,13,21)
InChIKey
ATHNMYKARKSIGI-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

305.05826 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.06554 161.8
[M+Na]+ 328.04748 168.7
[M-H]- 304.05098 165.7
[M+NH4]+ 323.09208 177.0
[M+K]+ 344.02142 159.7
[M+H-H2O]+ 288.05552 158.8
[M+HCOO]- 350.05646 184.3
[M+CH3COO]- 364.07211 201.3
[M+Na-2H]- 326.03293 168.4
[M]+ 305.05771 161.8
[M]- 305.05881 161.8
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.