CID 83820150

5-chloro-2-isocyanato-1-methyl-1h-indole

Structural Information

Molecular Formula
C10H7ClN2O
SMILES
CN1C2=C(C=C(C=C2)Cl)C=C1N=C=O
InChI
InChI=1S/C10H7ClN2O/c1-13-9-3-2-8(11)4-7(9)5-10(13)12-6-14/h2-5H,1H3
InChIKey
RUCDOBYUYRPMDW-UHFFFAOYSA-N
Compound name
5-chloro-2-isocyanato-1-methylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.02469 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03197 140.0
[M+Na]+ 229.01391 153.2
[M-H]- 205.01741 145.7
[M+NH4]+ 224.05851 162.6
[M+K]+ 244.98785 148.3
[M+H-H2O]+ 189.02195 134.2
[M+HCOO]- 251.02289 163.5
[M+CH3COO]- 265.03854 188.4
[M+Na-2H]- 226.99936 147.4
[M]+ 206.02414 146.0
[M]- 206.02524 146.0
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.