CID 250942

92294-23-0

Structural Information

Molecular Formula
C14H17BrN6O
SMILES
CCCCNC1=C(C(=NC(=N1)N)NC2=CC=C(C=C2)Br)N=O
InChI
InChI=1S/C14H17BrN6O/c1-2-3-8-17-12-11(21-22)13(20-14(16)19-12)18-10-6-4-9(15)5-7-10/h4-7H,2-3,8H2,1H3,(H4,16,17,18,19,20)
InChIKey
BNBNSXQIJSURCF-UHFFFAOYSA-N
Compound name
4-N-(4-bromophenyl)-6-N-butyl-5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

364.06473 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07201 170.7
[M+Na]+ 387.05395 180.2
[M-H]- 363.05745 178.1
[M+NH4]+ 382.09855 183.7
[M+K]+ 403.02789 167.1
[M+H-H2O]+ 347.06199 165.2
[M+HCOO]- 409.06293 194.6
[M+CH3COO]- 423.07858 223.1
[M+Na-2H]- 385.03940 178.1
[M]+ 364.06418 189.2
[M]- 364.06528 189.2
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