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]+ 291.13393 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.