CID 135484540

Chembl330795

Structural Information

Molecular Formula
C13H16N4O4S
SMILES
CN1CC2=C(C=C3C(=C2C1)NC(=C3N=O)O)S(=O)(=O)N(C)C
InChI
InChI=1S/C13H16N4O4S/c1-16(2)22(20,21)10-4-7-11(14-13(18)12(7)15-19)9-6-17(3)5-8(9)10/h4,14,18H,5-6H2,1-3H3
InChIKey
ZPJJGAUEQIVPRW-UHFFFAOYSA-N
Compound name
2-hydroxy-N,N,7-trimethyl-3-nitroso-6,8-dihydro-1H-pyrrolo[3,4-g]indole-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

324.08923 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09651 171.8
[M+Na]+ 347.07845 182.8
[M-H]- 323.08195 176.6
[M+NH4]+ 342.12305 189.7
[M+K]+ 363.05239 180.1
[M+H-H2O]+ 307.08649 166.9
[M+HCOO]- 369.08743 189.2
[M+CH3COO]- 383.10308 211.2
[M+Na-2H]- 345.06390 175.0
[M]+ 324.08868 179.2
[M]- 324.08978 179.2
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

patents stripe