CID 88480434

1-chloro-3-isocyanato-3-methylbutane

Structural Information

Molecular Formula
C6H10ClNO
SMILES
CC(C)(CCCl)N=C=O
InChI
InChI=1S/C6H10ClNO/c1-6(2,3-4-7)8-5-9/h3-4H2,1-2H3
InChIKey
ZXRWQEQZKULTHY-UHFFFAOYSA-N
Compound name
1-chloro-3-isocyanato-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

147.04509 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.05237 129.0
[M+Na]+ 170.03431 137.7
[M-H]- 146.03781 131.0
[M+NH4]+ 165.07891 152.0
[M+K]+ 186.00825 135.8
[M+H-H2O]+ 130.04235 125.6
[M+HCOO]- 192.04329 149.9
[M+CH3COO]- 206.05894 178.3
[M+Na-2H]- 168.01976 137.0
[M]+ 147.04454 132.7
[M]- 147.04564 132.7
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

patents stripe