CID 135462476

Chembl228734

Structural Information

Molecular Formula
C18H22N6O3S
SMILES
C=CCNC(=S)N=NC1=C(N(C2=C1C=C(C=C2)[N+](=O)[O-])CN3CCCCC3)O
InChI
InChI=1S/C18H22N6O3S/c1-2-8-19-18(28)21-20-16-14-11-13(24(26)27)6-7-15(14)23(17(16)25)12-22-9-4-3-5-10-22/h2,6-7,11,25H,1,3-5,8-10,12H2,(H,19,28)
InChIKey
SEGRBXOCVQMDHX-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-5-nitro-1-(piperidin-1-ylmethyl)indol-3-yl]imino-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.1474 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15468 189.0
[M+Na]+ 425.13662 192.6
[M-H]- 401.14012 194.8
[M+NH4]+ 420.18122 199.2
[M+K]+ 441.11056 183.2
[M+H-H2O]+ 385.14466 183.9
[M+HCOO]- 447.14560 207.0
[M+CH3COO]- 461.16125 222.8
[M+Na-2H]- 423.12207 193.1
[M]+ 402.14685 187.2
[M]- 402.14795 187.2
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.