CID 1667

3-hydroxymethyl-5-aziridinyl-1methyl-2-[1h-indole-4,7-dione]-propanol

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)CCCO
InChI
InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3
InChIKey
JCCDRCRHGKFTQS-UHFFFAOYSA-N
Compound name
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methylindole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

290.12665 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.133926 170.8
[M+Na]+ 313.115868 182.4
[M-H]- 289.119374 174.5
[M+NH4]+ 308.160473 181.3
[M+K]+ 329.089808 175.2
[M+H-H2O]+ 273.123910 164.2
[M+HCOO]- 335.124851 187.8
[M+CH3COO]- 349.140501 202.6
[M+Na-2H]- 311.101316 170.4
[M]+ 290.12610142 175.9
[M]- 290.12719858 175.9
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

patents stripe