CID 62352361

2-(5-nitro-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C10H8N2O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)CC(=O)O
InChI
InChI=1S/C10H8N2O4/c13-10(14)3-6-5-11-9-2-1-7(12(15)16)4-8(6)9/h1-2,4-5,11H,3H2,(H,13,14)
InChIKey
VDGWJLCMLXSEPW-UHFFFAOYSA-N
Compound name
2-(5-nitro-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

220.0484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05568 142.2
[M+Na]+ 243.03762 150.6
[M-H]- 219.04112 143.8
[M+NH4]+ 238.08222 159.9
[M+K]+ 259.01156 143.1
[M+H-H2O]+ 203.04566 140.9
[M+HCOO]- 265.04660 164.9
[M+CH3COO]- 279.06225 176.2
[M+Na-2H]- 241.02307 149.8
[M]+ 220.04785 141.2
[M]- 220.04895 141.2
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