CID 2733386

56651-58-2

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=CC=CC=C1CN=C=O
InChI
InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3
InChIKey
VNHPWTGETWKSLP-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

742
Patents

147.06842 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 127.4
[M+Na]+ 170.057638 136.1
[M-H]- 146.061144 132.9
[M+NH4]+ 165.102243 149.5
[M+K]+ 186.031578 134.4
[M+H-H2O]+ 130.065680 121.6
[M+HCOO]- 192.066621 155.3
[M+CH3COO]- 206.082271 179.5
[M+Na-2H]- 168.043086 135.9
[M]+ 147.06787142 128.9
[M]- 147.06896858 128.9
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