CID 135426763

Nsc716768

Structural Information

Molecular Formula
C17H20N6O4S
SMILES
C=CCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)[N+](=O)[O-])CN3CCOCC3)O
InChI
InChI=1S/C17H20N6O4S/c1-2-5-18-17(28)20-19-15-13-10-12(23(25)26)3-4-14(13)22(16(15)24)11-21-6-8-27-9-7-21/h2-4,10,24H,1,5-9,11H2,(H,18,28)
InChIKey
GUUSARHCVLKPEY-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-nitroindol-3-yl]imino-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.12668 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13396 189.8
[M+Na]+ 427.11590 193.7
[M-H]- 403.11940 196.3
[M+NH4]+ 422.16050 198.4
[M+K]+ 443.08984 185.8
[M+H-H2O]+ 387.12394 184.6
[M+HCOO]- 449.12488 207.4
[M+CH3COO]- 463.14053 222.4
[M+Na-2H]- 425.10135 194.9
[M]+ 404.12613 189.4
[M]- 404.12723 189.4
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

No patent data available for this compound.