CID 135450837

Chembl228841

Structural Information

Molecular Formula
C21H22N6O3S
SMILES
C1CCN(CC1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=C2O)N=NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C21H22N6O3S/c28-20-19(23-24-21(31)22-15-7-3-1-4-8-15)17-13-16(27(29)30)9-10-18(17)26(20)14-25-11-5-2-6-12-25/h1,3-4,7-10,13,28H,2,5-6,11-12,14H2,(H,22,31)
InChIKey
BFFZUBHYYNLIMU-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-5-nitro-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

438.1474 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15468 195.5
[M+Na]+ 461.13662 198.4
[M-H]- 437.14012 204.2
[M+NH4]+ 456.18122 203.5
[M+K]+ 477.11056 188.6
[M+H-H2O]+ 421.14466 189.1
[M+HCOO]- 483.14560 213.6
[M+CH3COO]- 497.16125 228.6
[M+Na-2H]- 459.12207 200.8
[M]+ 438.14685 192.9
[M]- 438.14795 192.9
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.