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

8
Patents

290.12665 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 170.8
[M+Na]+ 313.11587 182.4
[M-H]- 289.11937 174.5
[M+NH4]+ 308.16047 181.3
[M+K]+ 329.08981 175.2
[M+H-H2O]+ 273.12391 164.2
[M+HCOO]- 335.12485 187.8
[M+CH3COO]- 349.14050 202.6
[M+Na-2H]- 311.10132 170.4
[M]+ 290.12610 175.9
[M]- 290.12720 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