CID 7164550

4-isocyanato-1,3,5-trimethyl-1h-pyrazole

Structural Information

Molecular Formula
C7H9N3O
SMILES
CC1=C(C(=NN1C)C)N=C=O
InChI
InChI=1S/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3
InChIKey
LFXTVSHXGKVTQV-UHFFFAOYSA-N
Compound name
4-isocyanato-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

151.07455 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.08183 128.7
[M+Na]+ 174.06377 139.9
[M-H]- 150.06727 132.1
[M+NH4]+ 169.10837 150.3
[M+K]+ 190.03771 138.7
[M+H-H2O]+ 134.07181 122.0
[M+HCOO]- 196.07275 155.2
[M+CH3COO]- 210.08840 181.2
[M+Na-2H]- 172.04922 134.4
[M]+ 151.07400 131.9
[M]- 151.07510 131.9
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