CID 5207585

1-isocyanato-2,4-dimethylbenzene

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=CC(=C(C=C1)N=C=O)C
InChI
InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
InChIKey
QUOBVYPFBJUOAJ-UHFFFAOYSA-N
Compound name
1-isocyanato-2,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

504
Patents

147.06842 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 126.7
[M+Na]+ 170.057638 136.3
[M-H]- 146.061144 132.6
[M+NH4]+ 165.102243 149.2
[M+K]+ 186.031578 134.7
[M+H-H2O]+ 130.065680 121.2
[M+HCOO]- 192.066621 154.6
[M+CH3COO]- 206.082271 180.6
[M+Na-2H]- 168.043086 134.6
[M]+ 147.06787142 128.6
[M]- 147.06896858 128.6
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