CID 6918375

Biib-513

Structural Information

Molecular Formula
C18H21N5O5S
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCN(CC2)C(=O)C3=CC=CO3
InChI
InChI=1S/C18H21N5O5S/c1-29(26,27)15-11-12(16(24)21-18(19)20)4-5-13(15)22-6-8-23(9-7-22)17(25)14-3-2-10-28-14/h2-5,10-11H,6-9H2,1H3,(H4,19,20,21,24)
InChIKey
JNHYDEHWSZINBR-UHFFFAOYSA-N
Compound name
N-(diaminomethylidene)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methylsulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

28
Patents

419.12634 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13362 196.6
[M+Na]+ 442.11556 200.4
[M-H]- 418.11906 204.6
[M+NH4]+ 437.16016 203.4
[M+K]+ 458.08950 198.3
[M+H-H2O]+ 402.12360 187.5
[M+HCOO]- 464.12454 209.6
[M+CH3COO]- 478.14019 228.8
[M+Na-2H]- 440.10101 195.2
[M]+ 419.12579 195.0
[M]- 419.12689 195.0
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