CID 108077

N-nitrosoatrazine

Structural Information

Molecular Formula
C8H13ClN6O
SMILES
CCN(C1=NC(=NC(=N1)NC(C)C)Cl)N=O
InChI
InChI=1S/C8H13ClN6O/c1-4-15(14-16)8-12-6(9)11-7(13-8)10-5(2)3/h5H,4H2,1-3H3,(H,10,11,12,13)
InChIKey
WQSMQGITEZLGKF-UHFFFAOYSA-N
Compound name
N-[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-ethylnitrous amide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

244.08394 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09122 152.9
[M+Na]+ 267.07316 161.2
[M-H]- 243.07666 155.6
[M+NH4]+ 262.11776 167.7
[M+K]+ 283.04710 159.7
[M+H-H2O]+ 227.08120 143.9
[M+HCOO]- 289.08214 173.6
[M+CH3COO]- 303.09779 205.4
[M+Na-2H]- 265.05861 159.5
[M]+ 244.08339 157.6
[M]- 244.08449 157.6
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

No patent data available for this compound.