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

1
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

patents stripe