CID 135426794

Nsc718640

Structural Information

Molecular Formula
C15H18N6O4S
SMILES
CNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)[N+](=O)[O-])CN3CCOCC3)O
InChI
InChI=1S/C15H18N6O4S/c1-16-15(26)18-17-13-11-8-10(21(23)24)2-3-12(11)20(14(13)22)9-19-4-6-25-7-5-19/h2-3,8,22H,4-7,9H2,1H3,(H,16,26)
InChIKey
BECVKWUOGXBCEZ-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-1-(morpholin-4-ylmethyl)-5-nitroindol-3-yl]imino-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.11102 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11830 181.2
[M+Na]+ 401.10024 185.8
[M-H]- 377.10374 188.2
[M+NH4]+ 396.14484 191.0
[M+K]+ 417.07418 178.9
[M+H-H2O]+ 361.10828 176.4
[M+HCOO]- 423.10922 199.4
[M+CH3COO]- 437.12487 217.3
[M+Na-2H]- 399.08569 187.3
[M]+ 378.11047 180.9
[M]- 378.11157 180.9
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.